GENERAL INFO
Title:
000110476
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89002
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 20 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:
-1211.62825254
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.4745
-0.9362
-0.0447
4.5716
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.7775
-111.1844
-131.5940
3.2580
0.0590
1.5772
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1211.62826864
Eh
Zero-point correction
0.329704
Eh
Thermal correction to Energy
0.349036
Eh
Thermal correction to Enthalpy
0.349980
Eh
Thermal correction to Gibbs Free Energy
0.281736
Eh
Sum of electronic and zero-point Energies
-1211.298565
Eh
Sum of electronic and thermal Energies
-1211.279232
Eh
Sum of electronic and thermal Enthalpies
-1211.278288
Eh
Sum of electronic and thermal Free Energies
-1211.346533
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.3950
40.3534
66.3920
72.7356
81.8081
113.4494
119.5761
124.7287
146.8071
187.8479
201.3924
210.8484
215.9956
248.8743
258.4097
272.6987
302.0657
310.4823
343.9003
371.2358
383.9232
415.7467
429.3626
440.7189
457.0857
504.6456
512.8447
553.9103
558.7741
591.6036
639.3059
665.7806
687.5719
700.2039
730.1365
745.6313
779.2489
782.9866
795.3370
798.0511
821.9849
850.5024
868.6243
885.7602
888.1020
918.5789
925.0758
945.8424
962.9312
1000.6003
1015.4050
1029.0867
1047.0778
1071.6994
1076.2649
1093.5948
1122.0661
1126.2997
1147.2455
1167.7156
1187.4148
1190.9761
1204.0761
1222.2250
1251.6593
1255.8895
1268.8935
1287.3361
1308.3681
1340.1675
1350.8824
1364.6045
1378.6647
1381.5979
1382.6371
1385.7285
1401.5718
1405.9589
1431.1536
1450.4196
1462.2797
1463.8881
1465.7250
1473.9933
1476.1556
1482.1728
1486.3203
1493.1476
1495.7450
1514.9636
1571.9218
1577.5639
1620.6580
1635.0536
2973.3173
2980.9513
2982.2131
2983.3554
2983.8048
2990.3066
3014.4771
3031.9825
3038.9600
3063.0984
3076.7375
3077.5772
3090.2310
3092.4880
3093.4031
3121.6198
3128.2364
3150.4647
3156.3096
3162.6448
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.4675
0.9673
0.0442
4.5713
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.7576
-111.4283
-131.4688
-3.0237
-0.0354
2.2172
Report data
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