GENERAL INFO
Title:
000107028
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86225
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 13 Cl 1 O 2
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:
-922.508317882
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1362
1.2327
0.7849
1.4677
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-73.3044
-72.3332
-77.5102
4.6062
10.1196
-2.0394
JOB
|
Energies
Energy
Value
Units
SCF Done:
-922.508201065
Eh
Zero-point correction
0.198985
Eh
Thermal correction to Energy
0.210452
Eh
Thermal correction to Enthalpy
0.211396
Eh
Thermal correction to Gibbs Free Energy
0.160932
Eh
Sum of electronic and zero-point Energies
-922.309216
Eh
Sum of electronic and thermal Energies
-922.297749
Eh
Sum of electronic and thermal Enthalpies
-922.296805
Eh
Sum of electronic and thermal Free Energies
-922.347270
Eh
IR spectrum
Selected frequency:
.... select ....
Base
38.9242
71.0581
90.9870
144.5834
190.3886
199.3649
211.3013
276.3606
333.5980
335.4239
360.0884
411.1509
455.0107
480.5196
524.8747
602.4466
614.5336
695.9219
716.6153
766.3108
819.6837
866.7103
907.1447
913.2373
957.4588
969.6020
988.3569
1043.7766
1055.3044
1081.0113
1099.2642
1111.2447
1139.1630
1174.3023
1192.6674
1220.1424
1228.7991
1252.7661
1296.5879
1298.2089
1310.3463
1329.8731
1341.0337
1349.4059
1355.5097
1364.2856
1394.4571
1443.1673
1455.2431
1463.2510
1473.9558
1479.1776
1650.5778
2965.5777
2966.3647
2977.2004
2982.6331
2985.0982
3038.1063
3044.2279
3058.1473
3062.0687
3072.8303
3075.7541
3076.4352
3494.5484
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3315
1.2133
0.7569
1.4679
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-75.1431
-70.8836
-76.5542
4.1211
10.0988
-0.3681
Report data
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