GENERAL INFO
Title:
000112332
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88100
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 18 N 2
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:
-690.957990523
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6718
-0.4737
1.1754
1.4343
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.3531
-94.6649
-102.3785
1.3335
-2.3049
-2.0093
JOB
|
Energies
Energy
Value
Units
SCF Done:
-690.957985509
Eh
Zero-point correction
0.294413
Eh
Thermal correction to Energy
0.310489
Eh
Thermal correction to Enthalpy
0.311433
Eh
Thermal correction to Gibbs Free Energy
0.249132
Eh
Sum of electronic and zero-point Energies
-690.663573
Eh
Sum of electronic and thermal Energies
-690.647496
Eh
Sum of electronic and thermal Enthalpies
-690.646552
Eh
Sum of electronic and thermal Free Energies
-690.708854
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.9848
28.2653
36.9438
83.1962
98.1778
146.4869
155.6670
171.1522
181.6873
226.8110
248.7808
277.5518
305.3890
332.0931
405.2243
409.7925
423.1617
442.3394
470.4783
506.8248
519.6891
523.3597
548.6797
593.5296
613.9908
622.0800
691.2833
718.0245
752.4480
754.2939
770.1150
807.0680
815.5241
826.7266
843.1861
868.5544
918.7427
926.3274
942.0717
954.3986
968.4448
972.9352
977.1067
978.8613
1024.3655
1041.3352
1049.7398
1078.6426
1093.9918
1095.8878
1140.8099
1148.1167
1169.0911
1172.7913
1188.0939
1197.1050
1222.3252
1244.1225
1283.8244
1296.6250
1311.9861
1328.4619
1351.7031
1357.8528
1383.5220
1389.6668
1397.2223
1430.8230
1441.9357
1450.8942
1471.9990
1478.3603
1484.2879
1489.3893
1496.7743
1510.5272
1515.0385
1588.3955
1593.1163
1621.2474
1627.7901
2896.7319
2927.0432
2946.2073
2978.7346
3010.9282
3015.2098
3083.6934
3109.7640
3117.2372
3122.4925
3128.6656
3136.1537
3149.7970
3150.9526
3165.1428
3165.7323
3535.6767
3545.7451
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6611
-0.5109
1.1658
1.4342
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.3137
-94.5914
-102.4955
1.5705
-2.3389
-1.7771
Report data
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