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EVALUASI SIFAT MATERIAL TiO2 ANATASE

Nama : Affifah Elok Fitriati

Nim : 15612176

Kelas : C

Chrystallography Open Database TiO2 Anatase (Gaussian)

Structure Parameters TiO2 Anatase


Energi TiO2 Anatase (HyperChem)

Jarak Pita TiO2 Anatase (Gaussian)


Band Gap Homo TiO2 Anatase (HyperChem)

Band Gap Lumo TiO2 Anatase (HyperChem)


Band Gap Homo TiO2 Anatase (Gaussian)

Band Gap Lumo TiO2 Anatase (Gaussian)


Band Gap Homo.Lumo TiO2 Anatase (Gaussian)

Vibrasi Molekul TiO2 Anatase (HyperChem)


Data Log TiO2 Anatase

Entering Link 1 = C:\G09W\l1.exe PID= 2452.

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Cite this work as:


Gaussian 09, Revision A.02,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.

******************************************
Gaussian 09: IA32W-G09RevA.02 11-Jun-2009
20-Jul-2017
******************************************
%chk=D:\file komputasi kimia\kuliah\TiO2 anatase.chk
-----
# pm6
-----
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=2,16=1,25=1,41=3900000/1,2,3;
4/35=1/1;
5/5=2,35=1,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/5=1,9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Ti 0. 0. 0.
O 0. 0. 2.00073
Ti 0. 1.8925 2.3799
Ti 1.8925 1.8925 4.7598
Ti 1.8925 0. 7.1397
O 0. 1.8925 4.38063
O 1.8925 1.8925 6.76053
O 1.8925 0. 9.14043
O 0. 1.8925 0.37917
O 1.8925 1.8925 2.75907
O 1.8925 0. 5.13897
O 0. 0. 7.51887

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 22 0 0.000000 0.000000 0.000000
2 8 0 0.000000 0.000000 2.000734
3 22 0 0.000000 1.892500 2.379900
4 22 0 1.892500 1.892500 4.759800
5 22 0 1.892500 0.000000 7.139700
6 8 0 0.000000 1.892500 4.380634
7 8 0 1.892500 1.892500 6.760534
8 8 0 1.892500 0.000000 9.140434
9 8 0 0.000000 1.892500 0.379166
10 8 0 1.892500 1.892500 2.759066
11 8 0 1.892500 0.000000 5.138966
12 8 0 0.000000 0.000000 7.518866
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Ti 0.000000
2 O 2.000734 0.000000
3 Ti 3.040638 1.930110 0.000000
4 Ti 5.460660 3.843899 3.040638 0.000000
5 Ti 7.386262 5.476361 5.460660 3.040638 0.000000
6 O 4.771951 3.040638 2.000734 1.930110 3.843899
7 O 7.271034 5.460660 4.771951 2.000734 1.930110
8 O 9.334297 7.386262 7.271034 4.771951 2.000734
9 O 1.930110 2.492196 2.000734 4.771951 7.271034
10 O 3.843899 2.781758 1.930110 2.000734 4.771951
11 O 5.476361 3.664704 3.843899 1.930110 2.000734
12 O 7.518866 5.518131 5.476361 3.843899 1.930110
6 7 8 9 10
6 O 0.000000
7 O 3.040638 0.000000
8 O 5.460660 3.040638 0.000000
9 O 4.001469 6.656082 9.160947 0.000000
10 O 2.492196 4.001469 6.656082 3.040638 0.000000
11 O 2.781758 2.492196 4.001469 5.460660 3.040638
12 O 3.664704 2.781758 2.492196 7.386262 5.460660
11 12
11 O 0.000000
12 O 3.040638 0.000000
Stoichiometry O8Ti4
Framework group C1[X(O8Ti4)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 22 0 4.110977 1.158113 -0.348563
2 8 0 2.171368 1.158113 0.142206
3 22 0 1.923399 -0.670487 0.707942
4 22 0 -0.832338 -1.158113 -0.481014
5 22 0 -3.259141 0.670487 -0.369967
6 8 0 -0.016210 -0.670487 1.198712
7 8 0 -2.771947 -1.158113 0.009755
8 8 0 -5.198750 0.670487 0.120803
9 8 0 3.863008 -0.670487 0.217173
10 8 0 1.107271 -1.158113 -0.971784
11 8 0 -1.319531 0.670487 -0.860736
12 8 0 -3.178177 1.158113 1.495774
---------------------------------------------------------------------
Rotational constants (GHZ): 1.2010225 0.1842495 0.1745866
Standard basis: VSTO-6G (5D, 7F)
There are 68 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
68 basis functions, 432 primitive gaussians, 72 cartesian basis functions
32 alpha electrons 32 beta electrons
nuclear repulsion energy 349.1111887315 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 68 RedAO= F NBF= 68
NBsUse= 68 1.00D-04 NBFU= 68
Simple Huckel Guess.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=943548.
SCF Done: E(RPM6) = -0.528919042626 A.U. after 51 cycles
Convg = 0.9180D-08 -V/T = 0.9968

**********************************************************************

Population analysis using the SCF density.

**********************************************************************

Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -1.06508 -1.05037 -1.04829 -1.03927 -1.02358
Alpha occ. eigenvalues -- -1.01027 -0.99647 -0.95480 -0.57487 -0.55925
Alpha occ. eigenvalues -- -0.55625 -0.54897 -0.54140 -0.53747 -0.53136
Alpha occ. eigenvalues -- -0.52873 -0.50997 -0.50304 -0.50076 -0.48808
Alpha occ. eigenvalues -- -0.48043 -0.46940 -0.46529 -0.45957 -0.44902
Alpha occ. eigenvalues -- -0.43818 -0.43337 -0.42893 -0.42090 -0.41659
Alpha occ. eigenvalues -- -0.41102 -0.28034
Alpha virt. eigenvalues -- -0.21449 -0.12166 -0.10632 -0.09562 -0.09287
Alpha virt. eigenvalues -- -0.08339 -0.08008 -0.07697 -0.07496 -0.06832
Alpha virt. eigenvalues -- -0.06697 -0.05735 -0.04921 -0.04720 -0.04473
Alpha virt. eigenvalues -- -0.04357 -0.03818 -0.02636 -0.02492 -0.02244
Alpha virt. eigenvalues -- -0.01121 0.03208 0.03462 0.03848 0.15237
Alpha virt. eigenvalues -- 0.17043 0.18172 0.18665 0.19238 0.19653
Alpha virt. eigenvalues -- 0.20131 0.20971 0.21591 0.22499 0.22579
Alpha virt. eigenvalues -- 0.23179
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 Ti 3.604423 0.000000 0.000000 0.000000 0.000000 0.000000
2 O 0.000000 6.408016 0.000000 0.000000 0.000000 0.000000
3 Ti 0.000000 0.000000 2.948545 0.000000 0.000000 0.000000
4 Ti 0.000000 0.000000 0.000000 2.872387 0.000000 0.000000
5 Ti 0.000000 0.000000 0.000000 0.000000 3.168569 0.000000
6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.554797
7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9 10 11 12
1 Ti 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 Ti 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 Ti 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 Ti 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 O 6.579861 0.000000 0.000000 0.000000 0.000000 0.000000
8 O 0.000000 6.210441 0.000000 0.000000 0.000000 0.000000
9 O 0.000000 0.000000 6.468435 0.000000 0.000000 0.000000
10 O 0.000000 0.000000 0.000000 6.558140 0.000000 0.000000
11 O 0.000000 0.000000 0.000000 0.000000 6.555214 0.000000
12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.071172
Mulliken atomic charges:
1
1 Ti 0.395577
2 O -0.408016
3 Ti 1.051455
4 Ti 1.127613
5 Ti 0.831431
6 O -0.554797
7 O -0.579861
8 O -0.210441
9 O -0.468435
10 O -0.558140
11 O -0.555214
12 O -0.071172
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 Ti 0.395577
2 O -0.408016
3 Ti 1.051455
4 Ti 1.127613
5 Ti 0.831431
6 O -0.554797
7 O -0.579861
8 O -0.210441
9 O -0.468435
10 O -0.558140
11 O -0.555214
12 O -0.071172
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 2.9553 Y= -0.3147 Z= -1.9933 Tot= 3.5786
N-N= 3.491111887315D+02 E-N=-4.932633607347D+02 KE=-1.665742637498D+02
1|1|UNPC-USER-PC|SP|RPM6|ZDO|O8Ti4|USER|20-Jul-2017|0||# pm6||Title Ca
rd Required||0,1|Ti,0,0.,0.,0.|O,0,0.,0.,2.00073433|Ti,0,0.,1.8925,2.3
799|Ti,0,1.8925,1.8925,4.7598|Ti,0,1.8925,0.,7.1397|O,0,0.,1.8925,4.38
063433|O,0,1.8925,1.8925,6.76053433|O,0,1.8925,0.,9.14043433|O,0,0.,1.
8925,0.37916567|O,0,1.8925,1.8925,2.75906567|O,0,1.8925,0.,5.13896567|
O,0,0.,0.,7.51886567||Version=IA32W-G09RevA.02|State=1-A|HF=-0.528919|
RMSD=9.180e-009|Dipole=0.4909154,-0.0027901,-1.3195552|PG=C01 [X(O8Ti4
)]||@

NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A


SHORTER TIME THAN CHEMISTRY.
-- MARTIN HEINRICH KLOPROTH, 1791
(FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN)
Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Jul 20 12:49:54 2017.