GENERAL INFO
Title:
000109415
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85339
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 20 O 1
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:
-581.804451963
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0772
1.4264
1.2514
1.8991
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.6643
-85.6173
-86.1609
-3.8749
-2.6045
-1.1081
JOB
|
Energies
Energy
Value
Units
SCF Done:
-581.804405131
Eh
Zero-point correction
0.303565
Eh
Thermal correction to Energy
0.315158
Eh
Thermal correction to Enthalpy
0.316103
Eh
Thermal correction to Gibbs Free Energy
0.266096
Eh
Sum of electronic and zero-point Energies
-581.500841
Eh
Sum of electronic and thermal Energies
-581.489247
Eh
Sum of electronic and thermal Enthalpies
-581.488303
Eh
Sum of electronic and thermal Free Energies
-581.538309
Eh
IR spectrum
Selected frequency:
.... select ....
Base
41.3501
81.0677
131.9525
173.0972
200.1462
254.1147
277.3158
297.2561
323.2338
391.9257
430.4361
439.3001
494.9702
540.4700
576.6985
594.6242
665.6089
695.0316
747.9247
773.5569
781.4226
810.2186
852.9168
866.1409
869.0689
880.3130
893.9956
908.7091
916.2772
922.1945
930.9373
945.0892
956.0434
977.6377
989.6552
999.5701
1012.1966
1026.4300
1034.9810
1043.6131
1049.7726
1068.7180
1092.0406
1113.7639
1128.2650
1137.2194
1155.5092
1160.3560
1166.9553
1175.0913
1194.6550
1200.4217
1215.4233
1226.2862
1243.2569
1251.3077
1261.7743
1267.5170
1277.5904
1284.9338
1292.3309
1300.2364
1303.4380
1309.4155
1310.5289
1321.8622
1327.0691
1333.8281
1454.9263
1462.3547
1467.4390
1470.3422
1470.4521
1475.8475
1490.5169
1491.8954
2945.9437
2979.4028
2982.3505
2984.5290
2986.9567
2991.3741
2998.6529
3007.9563
3009.3185
3019.7137
3046.8163
3048.3467
3049.4583
3060.6809
3061.6018
3063.0486
3066.4034
3073.0303
3083.0898
3089.9168
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0964
-1.3621
-1.3195
1.8989
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.5758
-85.5422
-86.3704
3.6978
2.7403
-1.1441
Report data
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