GENERAL INFO
Title:
000053876
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35093
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 25 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:
-1420.52463009
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3610
-5.1935
0.4661
5.2268
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-144.0150
-142.2778
-145.7690
2.5192
-2.1676
-5.5325
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1420.52467848
Eh
Zero-point correction
0.403610
Eh
Thermal correction to Energy
0.428744
Eh
Thermal correction to Enthalpy
0.429688
Eh
Thermal correction to Gibbs Free Energy
0.343805
Eh
Sum of electronic and zero-point Energies
-1420.121068
Eh
Sum of electronic and thermal Energies
-1420.095935
Eh
Sum of electronic and thermal Enthalpies
-1420.094990
Eh
Sum of electronic and thermal Free Energies
-1420.180873
Eh
IR spectrum
Selected frequency:
.... select ....
Base
3.9489
18.9856
28.5103
36.6373
41.8998
46.0773
62.7817
67.1785
73.2638
96.4471
100.9415
115.2432
127.5141
158.5231
182.3572
193.8076
209.8846
211.7603
229.8811
248.8100
269.9905
276.4987
297.6070
340.1017
351.4548
359.8657
388.5005
403.5188
408.2691
418.7904
434.0107
478.2473
496.8305
510.6690
519.2878
540.0187
551.3870
573.4507
617.2602
633.8966
673.2678
705.7271
737.4277
738.3674
763.0244
779.5131
781.1458
795.6822
800.6951
817.0474
842.3026
857.9482
875.9519
898.4159
909.3257
931.7350
974.6647
977.1414
981.7031
982.6549
985.9763
989.6212
998.4077
1002.8319
1019.5365
1027.1966
1042.9863
1074.7042
1081.4894
1085.1911
1088.3427
1094.0473
1109.8496
1136.5698
1167.3208
1171.7888
1180.8498
1187.6775
1203.7866
1213.7605
1219.8597
1229.4600
1254.3416
1265.0659
1284.5820
1293.1233
1320.8460
1345.2272
1351.6507
1354.8046
1364.8839
1369.5011
1377.0824
1387.3804
1387.5989
1388.7620
1399.9944
1428.2624
1437.5929
1443.3129
1450.1513
1452.9287
1461.6202
1464.4977
1465.3797
1469.5323
1477.9108
1478.4138
1483.3844
1484.5650
1490.9899
1565.9329
1593.1797
1595.9722
1604.7800
1614.3711
2797.9759
2833.6327
2846.9495
2980.1916
2982.5270
2983.6784
3011.6947
3038.6509
3048.3517
3055.1447
3060.9523
3072.9040
3075.2411
3077.2424
3094.5111
3097.3516
3100.1422
3111.1050
3123.9383
3131.7162
3135.9751
3147.1387
3153.6152
3161.8544
3175.3118
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7320
5.1599
-0.3926
5.2263
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-144.7276
-141.4252
-145.8357
-1.0506
0.8145
-6.2841
Report data
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