GENERAL INFO
Title:
000113536
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87552
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 13 Cl 1 O 2 Si 1
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:
-1211.82977116
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3585
-2.6839
3.2368
4.4188
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-72.1356
-85.1758
-91.9571
3.0896
-9.9540
1.1159
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1211.82978874
Eh
Zero-point correction
0.190823
Eh
Thermal correction to Energy
0.207086
Eh
Thermal correction to Enthalpy
0.208030
Eh
Thermal correction to Gibbs Free Energy
0.145884
Eh
Sum of electronic and zero-point Energies
-1211.638966
Eh
Sum of electronic and thermal Energies
-1211.622703
Eh
Sum of electronic and thermal Enthalpies
-1211.621758
Eh
Sum of electronic and thermal Free Energies
-1211.683904
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.0352
50.5126
71.6702
81.3074
90.8878
111.8988
140.7833
155.2655
166.5241
173.5736
189.0491
193.9917
199.6203
231.6781
272.1739
287.5151
336.3790
349.1674
393.4856
435.8469
496.8176
581.6371
604.7536
650.6228
723.7350
728.6158
784.9461
806.8442
820.0763
835.6608
864.0844
896.3575
918.2016
927.3858
951.8861
1012.7250
1034.2291
1042.6196
1087.4193
1126.2020
1236.6412
1272.1888
1282.6945
1306.1235
1315.7908
1398.7339
1414.5118
1432.6511
1440.9636
1450.0641
1458.3682
1461.7991
1471.5892
1583.4503
1622.6007
1685.6906
2971.5340
2989.4666
2991.7972
3046.3848
3083.5887
3091.4156
3093.2138
3096.4612
3103.6047
3124.1929
3126.4381
3159.2299
3201.2799
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5183
3.7861
1.6984
4.4186
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-71.5188
-85.9029
-90.0288
6.3039
6.8577
-3.1228
Report data
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