GENERAL INFO
Title:
000056508
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36444
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 27 N 1 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:
-1057.24301288
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.9209
-0.3263
0.1847
2.9449
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.7708
-132.2642
-146.4759
1.3207
-7.0125
0.7241
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1057.24298575
Eh
Zero-point correction
0.425861
Eh
Thermal correction to Energy
0.451433
Eh
Thermal correction to Enthalpy
0.452377
Eh
Thermal correction to Gibbs Free Energy
0.366547
Eh
Sum of electronic and zero-point Energies
-1056.817125
Eh
Sum of electronic and thermal Energies
-1056.791553
Eh
Sum of electronic and thermal Enthalpies
-1056.790609
Eh
Sum of electronic and thermal Free Energies
-1056.876439
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.3953
18.4555
25.6067
27.9846
36.8102
39.4985
58.5142
71.3010
78.9155
94.1654
117.0318
147.1914
152.7221
175.2654
201.7524
211.4870
229.9895
231.4329
245.5654
246.7761
261.9471
278.7890
289.6151
308.7105
331.8238
350.2686
358.6956
375.2890
397.8590
402.7222
406.3132
418.4077
429.4093
450.7364
469.5492
492.4740
548.9785
566.1891
600.7671
614.4771
635.1042
684.8851
697.6924
708.0506
742.0963
757.0783
780.0330
795.6206
798.9048
808.4701
825.3038
839.4099
859.2504
888.6349
894.5277
897.9459
927.5503
937.0505
953.9545
971.6816
973.2073
983.9656
984.6699
989.5389
997.9622
999.0091
1013.4402
1026.7877
1027.7702
1056.8701
1066.6215
1086.5375
1092.7158
1097.6345
1099.4417
1108.9400
1138.4215
1138.9539
1155.1212
1169.7573
1176.9616
1189.0360
1193.0549
1209.2874
1230.1974
1244.4670
1252.7215
1262.0919
1287.4848
1299.4955
1301.6932
1304.9735
1312.1647
1316.5469
1329.2325
1340.4375
1344.6191
1349.3975
1357.1225
1363.4523
1381.3351
1390.2709
1391.3695
1433.2044
1447.7404
1451.3480
1460.5165
1464.0866
1471.4561
1474.1447
1475.2699
1476.7922
1478.5722
1478.8828
1486.9018
1488.3607
1592.2820
1605.6087
1664.4213
2285.2771
2916.3941
2928.4507
2951.1410
2967.6969
2970.2899
2971.2386
2972.4498
2978.6405
2988.9427
2992.8047
3014.3592
3021.5714
3044.8182
3050.2459
3054.5211
3067.6917
3068.9400
3070.9599
3071.4230
3072.4875
3084.1655
3123.1676
3132.4860
3144.9302
3158.6377
3169.6376
3495.4520
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.9266
0.3121
0.1032
2.9450
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.6081
-132.2353
-146.8882
1.2727
5.9723
-0.6480
Report data
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