GENERAL INFO
Title:
000289945
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/182982
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C20H22ClN3O4
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:
-1698.85873690
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.0459
-10.1382
-0.4186
10.3510
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-171.4971
-211.8349
-169.9394
-13.5903
2.5179
0.6343
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1698.85858725
Eh
Zero-point correction
0.393014
Eh
Thermal correction to Energy
0.417165
Eh
Thermal correction to Enthalpy
0.418109
Eh
Thermal correction to Gibbs Free Energy
0.337958
Eh
Sum of electronic and zero-point Energies
-1698.465573
Eh
Sum of electronic and thermal Energies
-1698.441422
Eh
Sum of electronic and thermal Enthalpies
-1698.440478
Eh
Sum of electronic and thermal Free Energies
-1698.520629
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-13.5514
21.7817
30.2882
35.3908
44.7733
49.7631
79.5752
92.8183
97.6145
114.4956
135.6644
148.0304
181.1279
196.9957
207.5393
211.5709
224.1334
229.3851
240.1517
277.1758
290.9616
299.8503
320.9173
327.4965
334.0439
353.3874
391.3323
410.2921
424.1844
428.8453
434.2220
448.7318
451.8544
480.1776
496.9191
509.0762
539.9309
560.3291
613.8554
623.8263
643.3577
647.7845
668.9871
685.1679
712.3253
718.3180
731.9528
745.8115
781.1921
785.7812
811.2403
825.2224
830.0791
839.5140
845.5355
871.9037
886.7117
894.6980
918.2735
919.8954
933.4168
954.1137
974.4985
976.2069
989.0100
991.5138
1001.4714
1011.8588
1045.4227
1050.1203
1058.3894
1069.3452
1072.6293
1074.7364
1108.2148
1110.9339
1111.7396
1120.1236
1134.0989
1142.9642
1167.0659
1180.0682
1190.2746
1191.8839
1199.0385
1214.7977
1218.9169
1237.1695
1251.9197
1256.3782
1259.2712
1262.5405
1274.6841
1286.1186
1295.5724
1307.4566
1323.9612
1333.0007
1335.3641
1339.1169
1340.5534
1342.2602
1344.8388
1360.3614
1385.6058
1402.0011
1402.4303
1427.7324
1457.8368
1461.1733
1463.9589
1465.2553
1470.0395
1477.0071
1477.1419
1481.9529
1494.0760
1587.2942
1600.7821
1655.0954
1657.5045
1738.7757
2902.5684
2941.4886
2962.8192
2965.7829
2971.1768
2975.4584
2977.7605
2995.7866
3001.8884
3032.9083
3037.0451
3040.4705
3042.6215
3047.0654
3052.4043
3070.9040
3086.9943
3121.5877
3122.4954
3148.1696
3170.3114
3174.2720
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1444
-10.3267
0.6995
10.3513
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-178.9921
-208.0037
-169.9511
22.2261
1.8948
1.1198
Report data
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