GENERAL INFO
Title:
000124277
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90915
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 21 N 3 O 4
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:
-1314.45530605
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.4910
1.2078
1.6147
8.7272
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-178.4706
-171.4347
-167.6073
21.5914
-9.6833
-0.7871
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1314.45531899
Eh
Zero-point correction
0.390173
Eh
Thermal correction to Energy
0.415792
Eh
Thermal correction to Enthalpy
0.416736
Eh
Thermal correction to Gibbs Free Energy
0.335587
Eh
Sum of electronic and zero-point Energies
-1314.065146
Eh
Sum of electronic and thermal Energies
-1314.039527
Eh
Sum of electronic and thermal Enthalpies
-1314.038583
Eh
Sum of electronic and thermal Free Energies
-1314.119732
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.4697
37.2130
52.0439
71.2529
79.1306
82.5345
87.8466
97.1436
108.5711
132.8595
153.5826
176.0033
179.4888
189.9594
195.2683
223.4568
226.3219
241.7322
251.9944
265.3110
267.2833
284.9666
290.5861
311.7516
329.0913
332.9179
348.8720
371.7839
386.9563
392.8694
400.6768
406.1690
437.2616
456.1988
464.8318
501.5683
514.9970
522.2717
545.5826
573.6180
578.4235
592.3400
614.5403
646.1904
665.1551
675.0452
694.6988
700.6464
718.9325
732.1280
739.8137
748.5744
765.3118
770.2354
780.8929
789.5646
797.7978
814.3490
843.8204
851.1292
869.3419
879.3175
899.2654
905.2349
949.1806
959.5722
974.0367
980.3733
982.8126
991.0049
1020.5399
1042.9543
1048.4703
1061.3104
1070.3958
1082.0623
1096.1442
1104.0787
1129.4049
1135.8699
1143.6366
1157.7847
1161.5392
1164.6002
1187.5540
1198.3091
1225.0486
1237.4442
1246.7485
1253.6712
1264.4454
1274.6202
1281.6802
1296.1882
1304.1789
1316.8187
1328.8863
1348.2873
1359.3349
1384.5810
1390.6016
1397.7825
1398.4915
1429.5482
1438.9002
1453.9294
1458.1253
1461.8864
1465.2143
1473.7797
1479.9439
1482.5739
1486.8115
1494.7837
1525.2444
1542.3703
1564.0660
1570.7209
1614.2318
1626.8292
1636.8680
1647.1756
1651.9965
2981.6573
2988.1001
2990.5542
2993.7712
2994.7653
2996.7178
3039.0884
3043.3677
3051.0025
3079.9193
3082.0892
3084.4806
3086.4211
3090.3680
3126.6399
3160.8332
3182.3712
3202.6829
3422.4258
3543.6955
3577.6076
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.4969
1.0157
1.7130
8.7272
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-176.1579
-172.5636
-167.8356
21.4890
-9.9189
-0.2525
Report data
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