GENERAL INFO
Title:
000053932
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35042
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 17 Cl 1 N 2 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:
-1111.32270366
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8101
-0.0497
-1.5916
1.7866
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.7021
-103.5921
-104.6860
-5.6276
-3.3691
2.0657
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1111.32275528
Eh
Zero-point correction
0.270046
Eh
Thermal correction to Energy
0.287437
Eh
Thermal correction to Enthalpy
0.288381
Eh
Thermal correction to Gibbs Free Energy
0.222832
Eh
Sum of electronic and zero-point Energies
-1111.052709
Eh
Sum of electronic and thermal Energies
-1111.035318
Eh
Sum of electronic and thermal Enthalpies
-1111.034374
Eh
Sum of electronic and thermal Free Energies
-1111.099924
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.8338
38.7009
49.6303
68.0050
85.5619
97.8841
115.2674
143.8271
162.8885
183.7988
193.5344
217.2667
223.9682
246.5668
266.1890
300.3331
316.7800
371.6060
389.6751
433.5803
472.0274
511.0171
521.8215
525.8054
582.8779
608.0316
641.3053
662.4797
702.7437
742.3502
756.4905
772.8759
806.9327
856.0015
885.9078
893.7810
900.1323
945.3260
970.9274
987.9892
995.8633
1030.5634
1052.1128
1071.4928
1084.0038
1127.9042
1135.3374
1150.3694
1171.0472
1182.8893
1198.0711
1204.4744
1238.8568
1241.5923
1279.2026
1280.7166
1290.8922
1332.8760
1364.5778
1379.1960
1390.9828
1401.3848
1416.7582
1449.2285
1455.4793
1465.9969
1470.0247
1475.0445
1478.3777
1478.7860
1484.0379
1495.7731
1498.0953
1572.7707
1608.0954
1639.7729
2814.8468
2832.4683
2964.2884
2970.8116
2975.1050
2984.5906
2985.2735
3036.7193
3069.3193
3071.5428
3076.9851
3093.7961
3136.1103
3157.1305
3179.3122
3429.7107
3496.2769
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8520
0.7134
1.3992
1.7868
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.6860
-101.4293
-106.6107
7.6443
0.3023
0.2676
Report data
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