GENERAL INFO
Title:
000115381
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89983
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 13 Cl 1 O 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:
-809.260732147
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4280
-0.6406
1.6693
2.2883
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.0405
-70.8730
-61.0900
4.2731
-4.2159
-0.0210
JOB
|
Energies
Energy
Value
Units
SCF Done:
-809.260731512
Eh
Zero-point correction
0.185299
Eh
Thermal correction to Energy
0.196857
Eh
Thermal correction to Enthalpy
0.197801
Eh
Thermal correction to Gibbs Free Energy
0.146122
Eh
Sum of electronic and zero-point Energies
-809.075432
Eh
Sum of electronic and thermal Energies
-809.063874
Eh
Sum of electronic and thermal Enthalpies
-809.062930
Eh
Sum of electronic and thermal Free Energies
-809.114609
Eh
IR spectrum
Selected frequency:
.... select ....
Base
48.9144
52.7714
74.1731
82.3040
125.5252
130.0254
185.4748
209.2294
233.1710
324.0113
325.7228
383.7526
452.0686
544.5368
672.7530
725.3115
751.0568
827.6003
860.0293
896.1549
949.4288
981.2593
1016.3130
1050.0108
1065.8904
1079.5556
1113.8955
1129.0698
1178.6104
1210.5125
1225.0251
1260.3382
1275.5356
1290.9234
1294.7467
1324.9959
1355.6377
1361.9697
1374.2144
1391.2259
1442.2669
1465.1192
1469.6353
1477.9118
1479.8690
1488.3137
1633.5161
2920.0327
2956.7097
2964.0557
2970.9253
2973.9715
2979.6166
2996.9487
3018.7654
3024.7238
3037.3929
3058.8794
3070.5063
3073.9944
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3799
0.5633
1.7363
2.2883
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-65.0062
-71.5747
-61.1812
3.5187
4.3004
-1.8299
Report data
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