GENERAL INFO
Title:
000058466
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35356
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 32 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:
-1115.02599032
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8159
-1.4040
-1.4064
2.1482
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.2231
-144.2640
-148.6455
-1.9344
3.5551
0.3710
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1115.02586540
Eh
Zero-point correction
0.491766
Eh
Thermal correction to Energy
0.518591
Eh
Thermal correction to Enthalpy
0.519535
Eh
Thermal correction to Gibbs Free Energy
0.430805
Eh
Sum of electronic and zero-point Energies
-1114.534100
Eh
Sum of electronic and thermal Energies
-1114.507275
Eh
Sum of electronic and thermal Enthalpies
-1114.506330
Eh
Sum of electronic and thermal Free Energies
-1114.595060
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.8757
19.7635
26.5294
32.8333
35.0801
45.1119
50.5220
66.2600
89.8369
104.8441
114.2050
117.7455
139.6386
146.3924
173.4501
174.8726
184.0835
205.3552
219.7288
223.1345
229.7961
240.0470
244.8348
280.3997
308.0612
323.7017
340.0751
365.0539
369.4157
392.0048
408.9200
412.7035
440.6465
470.0982
488.5866
501.9438
504.4474
515.1893
544.6573
581.9917
602.8504
610.8705
622.9385
691.5141
702.9802
721.9003
755.3517
758.0131
789.7974
791.4275
792.0199
811.4690
823.0869
829.8353
852.9156
881.2970
887.1008
887.8468
913.9903
921.1379
940.7734
953.6754
960.9266
971.9698
978.2754
980.0569
987.0678
995.5940
1001.3569
1022.6727
1030.7412
1048.0114
1076.3927
1081.6660
1082.1524
1087.0707
1095.5826
1103.5194
1109.0306
1114.7260
1142.0007
1151.6439
1156.8043
1157.3532
1166.4489
1177.8187
1178.7152
1186.7152
1193.1854
1219.5557
1229.7676
1248.2975
1259.6136
1263.0803
1280.3182
1286.8280
1289.0977
1306.3988
1313.6673
1316.9911
1337.5403
1340.2563
1344.2789
1346.7348
1356.0180
1356.3999
1360.8993
1370.4313
1373.2850
1382.2422
1386.3043
1387.3535
1391.0016
1417.8468
1443.2627
1450.5942
1458.2853
1463.5244
1466.3870
1468.6060
1469.6105
1469.8391
1471.5460
1477.3897
1483.5683
1484.3204
1487.9636
1488.2604
1492.1263
1495.1432
1591.6279
1611.9348
1627.6744
2850.5002
2901.6566
2969.8759
2973.0000
2978.8957
2979.9341
2981.6748
2986.1758
2991.9483
2992.3967
3016.3219
3018.1096
3022.6089
3025.9123
3032.8357
3033.1389
3044.0540
3054.9442
3057.5102
3070.0643
3070.9183
3081.9127
3085.6131
3088.7305
3090.2814
3107.3886
3112.9325
3126.8261
3135.3685
3154.5732
3163.7512
3172.2727
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8794
1.3367
1.4336
2.1483
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.9067
-144.1900
-148.4681
2.3900
-3.5486
-0.0238
Report data
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