GENERAL INFO
Title:
000066072
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39680
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 16 Cl 2 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:
-1460.37700331
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0001
0.0004
-0.0016
0.0016
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-176.4917
-104.6705
-95.0343
11.2057
-0.1618
0.2231
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1460.37699115
Eh
Zero-point correction
0.242043
Eh
Thermal correction to Energy
0.259458
Eh
Thermal correction to Enthalpy
0.260402
Eh
Thermal correction to Gibbs Free Energy
0.191697
Eh
Sum of electronic and zero-point Energies
-1460.134948
Eh
Sum of electronic and thermal Energies
-1460.117533
Eh
Sum of electronic and thermal Enthalpies
-1460.116589
Eh
Sum of electronic and thermal Free Energies
-1460.185294
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.8572
23.0969
25.0823
48.2887
67.6481
72.3300
83.5247
107.3359
123.0860
133.2122
139.7701
150.5228
156.0991
227.9902
262.0271
333.8062
381.4586
388.7438
388.8608
452.8683
463.4964
463.5993
480.5118
702.2645
710.6852
724.7384
725.4589
740.0102
779.9153
840.7698
918.3444
937.5181
944.2841
998.6807
1007.0386
1008.2067
1053.0192
1058.3504
1078.5892
1081.8029
1095.3402
1104.2187
1114.5168
1199.5830
1212.0793
1233.8438
1247.0302
1265.9178
1278.8547
1287.1685
1287.4848
1302.4999
1302.8317
1310.9679
1338.4828
1356.1591
1361.6696
1363.3853
1425.6796
1425.6944
1463.3851
1464.8720
1467.0198
1473.4254
1482.4710
1489.6736
1758.7155
1758.8848
2956.5196
2957.1766
2960.8462
2969.4514
2990.6496
2990.6898
2992.2979
2998.5053
2998.6522
3000.2838
3015.9036
3032.1786
3036.6222
3042.5245
3064.1722
3065.4902
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0001
-0.0004
0.0016
0.0016
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-175.2289
-105.9385
-95.0289
-14.6532
0.0070
0.0022
Report data
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