GENERAL INFO
Title:
000107261
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85255
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 14 Cl 1 N 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:
-903.565846698
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6455
0.9033
0.3549
1.1656
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-72.3070
-78.8394
-81.8278
5.0588
0.2352
-0.3208
JOB
|
Energies
Energy
Value
Units
SCF Done:
-903.565825821
Eh
Zero-point correction
0.216636
Eh
Thermal correction to Energy
0.229261
Eh
Thermal correction to Enthalpy
0.230205
Eh
Thermal correction to Gibbs Free Energy
0.176949
Eh
Sum of electronic and zero-point Energies
-903.349190
Eh
Sum of electronic and thermal Energies
-903.336565
Eh
Sum of electronic and thermal Enthalpies
-903.335621
Eh
Sum of electronic and thermal Free Energies
-903.388877
Eh
IR spectrum
Selected frequency:
.... select ....
Base
42.1736
54.0308
75.8147
103.0341
155.5633
200.6477
210.5464
235.2497
263.5553
283.2632
313.3161
375.5809
417.6626
425.0980
446.8492
459.4283
537.1739
591.6052
661.5939
673.7702
724.5655
757.8141
819.6902
831.6752
872.1881
882.3353
920.1615
948.8542
985.9626
1013.3410
1036.6929
1037.9868
1057.3594
1082.1030
1103.8997
1132.4931
1167.7960
1172.0216
1185.5691
1211.8182
1215.4728
1282.4957
1289.2313
1329.9784
1341.5656
1373.9670
1377.5779
1424.8364
1435.9660
1457.9339
1461.5986
1463.7683
1467.3945
1476.3823
1485.8152
1496.9013
1573.4071
1606.0196
2862.4522
2876.4615
2980.7361
2983.4631
3025.6930
3052.3853
3076.3078
3082.1588
3086.8361
3128.1828
3142.2466
3158.5722
3174.3371
3431.6355
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6436
-0.8542
-0.4628
1.1654
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-72.1485
-78.4538
-81.9074
-5.2339
-0.8982
0.1102
Report data
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