GENERAL INFO
Title:
000054234
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34904
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 17 N 1 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:
-1088.49199405
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.9197
1.9472
-0.3799
3.5299
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.2219
-142.3729
-137.6829
-13.8240
5.0778
6.2461
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1088.49196047
Eh
Zero-point correction
0.314144
Eh
Thermal correction to Energy
0.335720
Eh
Thermal correction to Enthalpy
0.336664
Eh
Thermal correction to Gibbs Free Energy
0.260247
Eh
Sum of electronic and zero-point Energies
-1088.177817
Eh
Sum of electronic and thermal Energies
-1088.156241
Eh
Sum of electronic and thermal Enthalpies
-1088.155297
Eh
Sum of electronic and thermal Free Energies
-1088.231713
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-34.8872
15.1472
18.7664
25.2847
41.7754
53.2090
69.9726
87.6147
95.8145
113.0233
140.5476
158.8144
197.6676
209.2522
219.8691
236.1437
247.5847
254.2773
285.0796
309.5696
332.3417
354.8113
367.8640
378.3634
399.1691
403.1480
432.5240
458.7384
474.2045
507.6236
528.8796
548.8993
582.3608
622.5734
627.5306
641.6435
660.8191
679.0312
712.5714
721.6772
735.6138
760.9733
764.5487
790.9766
809.8615
835.7171
845.5696
846.4272
860.7535
876.9377
915.1912
922.5293
943.5062
959.6920
983.8448
989.8045
1002.5880
1007.5660
1012.1120
1039.0181
1046.0875
1066.4982
1082.7484
1113.4621
1120.1867
1127.6725
1133.4211
1148.2562
1155.0064
1199.8682
1201.1904
1227.0058
1244.0832
1253.5119
1276.1442
1310.4552
1314.9898
1323.2937
1367.9024
1389.3916
1395.3798
1397.2608
1416.2317
1420.9630
1426.5174
1453.0612
1462.0678
1463.5298
1467.2609
1468.2430
1472.0413
1474.9298
1480.9810
1502.9186
1565.3007
1570.5555
1608.8257
1620.6355
1641.2123
1658.8150
2976.4218
2993.2060
3006.9129
3046.8916
3053.5425
3088.3307
3091.3359
3105.7341
3110.0205
3123.4077
3131.1436
3139.5096
3153.1409
3156.6971
3167.8200
3174.3628
3189.4172
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.9422
-1.9506
0.0473
3.5304
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.6537
-143.8241
-136.0411
15.4392
-4.7149
4.9200
Report data
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