GENERAL INFO
Title:
000112218
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88145
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:
-581.747710192
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1292
1.4128
-1.2717
1.9052
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.5477
-91.5972
-82.0220
8.0135
-4.8446
1.6628
JOB
|
Energies
Energy
Value
Units
SCF Done:
-581.747668187
Eh
Zero-point correction
0.296808
Eh
Thermal correction to Energy
0.311786
Eh
Thermal correction to Enthalpy
0.312730
Eh
Thermal correction to Gibbs Free Energy
0.252055
Eh
Sum of electronic and zero-point Energies
-581.450860
Eh
Sum of electronic and thermal Energies
-581.435882
Eh
Sum of electronic and thermal Enthalpies
-581.434938
Eh
Sum of electronic and thermal Free Energies
-581.495613
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.6894
27.7642
52.9098
78.1204
95.3364
120.5389
170.7927
191.4423
222.0656
228.7119
268.0845
276.5801
317.3441
348.5762
409.5150
429.9571
470.2185
494.9879
504.8495
538.1660
579.0661
669.0678
715.0183
743.0323
768.7757
789.7326
822.2000
840.6053
856.3275
885.7642
888.2586
902.9709
912.4614
918.3538
931.6761
941.4539
947.5283
975.4726
992.9135
999.6054
1021.7278
1036.6313
1049.1729
1076.1440
1086.1470
1088.2737
1099.7304
1108.0716
1140.3422
1154.7152
1172.2345
1209.0498
1217.7455
1234.4435
1249.8944
1255.6164
1260.7503
1264.2928
1276.0098
1301.7051
1316.1660
1322.1061
1328.1986
1353.7133
1385.1295
1391.0051
1395.7287
1462.3468
1466.4859
1471.9098
1472.9511
1478.2201
1481.6231
1485.4688
1578.7218
1676.6038
2963.1820
2967.6317
2979.8564
3006.0975
3010.5559
3025.5528
3033.6679
3036.7721
3042.6191
3058.3703
3074.4803
3075.2548
3077.3027
3082.3487
3082.9423
3088.7225
3095.4244
3150.7991
3184.1984
3546.8259
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1206
0.8828
1.6837
1.9050
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.5048
-89.0855
-84.6414
-5.6915
-7.1388
-4.3079
Report data
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