GENERAL INFO
Title:
000108650
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85847
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 23 Cl 1 N 2 O 3
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:
-1493.53751796
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9097
5.1297
3.9822
6.5574
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-180.7661
-150.8439
-142.7142
26.4543
13.5784
-1.2538
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1493.53753882
Eh
Zero-point correction
0.384111
Eh
Thermal correction to Energy
0.406647
Eh
Thermal correction to Enthalpy
0.407591
Eh
Thermal correction to Gibbs Free Energy
0.328559
Eh
Sum of electronic and zero-point Energies
-1493.153427
Eh
Sum of electronic and thermal Energies
-1493.130892
Eh
Sum of electronic and thermal Enthalpies
-1493.129948
Eh
Sum of electronic and thermal Free Energies
-1493.208980
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.4694
14.1035
26.2404
36.3571
50.9868
72.1391
87.1795
99.7536
113.0245
118.7930
160.9839
188.6448
209.6603
211.0072
249.9918
254.0132
260.1987
285.8574
289.2675
316.0322
345.8323
350.9451
385.8137
408.0901
421.5340
440.2081
441.4265
450.6621
475.8954
491.0771
496.5936
498.1975
510.9752
568.9547
579.8168
594.8300
623.0804
640.8603
669.9447
693.2959
716.8625
720.6718
727.3702
759.1200
794.9797
810.1636
819.8249
841.5163
853.6076
881.2097
887.7783
924.0145
932.8240
951.4345
960.4101
968.0493
982.3747
988.6104
995.5799
1003.6497
1006.3205
1026.8282
1043.3403
1048.4536
1072.0405
1083.8494
1095.8475
1103.2815
1108.3156
1120.7594
1129.3485
1158.7796
1168.6989
1180.9932
1184.5218
1189.7640
1201.0357
1209.3738
1226.2714
1249.3486
1271.1159
1276.5836
1279.8291
1287.8564
1291.9403
1303.5047
1326.9049
1334.5547
1340.8200
1345.6652
1352.3467
1361.5534
1368.9883
1371.5990
1373.9794
1390.8068
1397.4268
1419.3797
1425.7987
1433.6302
1444.6054
1455.6933
1457.3606
1464.8811
1473.9275
1475.2579
1487.6520
1498.8885
1563.8457
1589.5196
1604.6745
1674.0010
2872.5050
2886.5967
2899.9435
2954.8129
2961.9227
2985.0981
2993.9909
2997.9680
3002.5573
3015.5674
3026.3991
3035.0778
3041.1661
3045.6458
3050.5957
3060.2336
3063.7464
3072.5632
3153.6983
3154.2575
3173.2613
3176.8060
3567.4501
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2348
-5.5372
-3.2887
6.5575
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-184.7586
-148.3563
-142.8570
-27.3311
-11.5532
-0.1880
Report data
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