GENERAL INFO
Title:
000011169
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/7417
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 24 O 4 Si 4
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1777.06973259
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0004
-0.0002
-0.0006
0.0007
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.6057
-123.6009
-125.6778
-0.0006
-0.0006
0.0008
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1777.06980588
Eh
Zero-point correction
0.315144
Eh
Thermal correction to Energy
0.342334
Eh
Thermal correction to Enthalpy
0.343278
Eh
Thermal correction to Gibbs Free Energy
0.255455
Eh
Sum of electronic and zero-point Energies
-1776.754662
Eh
Sum of electronic and thermal Energies
-1776.727472
Eh
Sum of electronic and thermal Enthalpies
-1776.726528
Eh
Sum of electronic and thermal Free Energies
-1776.814351
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.0835
19.5152
30.4623
30.4792
32.0666
47.1765
121.4869
121.5349
122.0498
122.0610
127.2157
141.2120
144.2943
144.3344
145.1300
151.5783
152.6974
152.7099
168.4080
168.4170
168.6758
171.2064
202.8190
202.8299
220.8432
233.3976
237.0903
243.6964
308.8893
308.8955
324.2298
324.2753
357.2810
375.9592
430.8962
470.6288
470.6528
554.2813
637.1173
672.2155
672.2282
696.6601
715.9731
716.3827
716.3914
717.9966
810.7944
811.4526
811.5456
811.5500
836.5986
838.9994
839.0049
857.9602
866.4607
888.7846
888.7882
893.2394
918.8684
918.8715
924.7706
929.4571
977.0285
1041.8587
1045.4942
1045.5349
1303.6206
1303.6235
1304.4818
1305.9870
1308.8940
1309.3374
1309.3392
1312.7150
1438.5922
1438.7053
1438.7059
1439.5965
1440.4231
1441.7441
1442.0219
1442.0266
1446.7976
1447.3567
1447.3586
1448.8075
1450.3045
1452.2975
1453.2717
1453.2740
2988.2704
2988.3429
2988.5856
2988.6074
2992.3983
2992.4581
2992.4638
2992.5930
3094.6154
3094.6446
3095.0161
3095.0457
3095.4948
3095.7889
3095.7999
3095.8700
3098.2537
3098.8303
3098.8351
3099.0098
3101.5514
3101.5659
3101.5712
3101.6756
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0004
-0.0001
0.0006
0.0007
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.6009
-123.6010
-125.6759
0.0025
0.0010
0.0002
Report data
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