GENERAL INFO
Title:
000068121
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40650
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 12
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:
-387.672022664
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0000
0.0000
0.0000
0.0000
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-58.1456
-53.4598
-63.2332
-0.0001
0.0001
0.0001
JOB
|
Energies
Energy
Value
Units
SCF Done:
-387.672022662
Eh
Zero-point correction
0.187355
Eh
Thermal correction to Energy
0.196082
Eh
Thermal correction to Enthalpy
0.197026
Eh
Thermal correction to Gibbs Free Energy
0.153554
Eh
Sum of electronic and zero-point Energies
-387.484668
Eh
Sum of electronic and thermal Energies
-387.475941
Eh
Sum of electronic and thermal Enthalpies
-387.474996
Eh
Sum of electronic and thermal Free Energies
-387.518468
Eh
IR spectrum
Selected frequency:
.... select ....
Base
73.0895
83.3995
142.1505
283.5497
316.7284
378.9653
387.7919
431.3343
470.5883
475.4046
549.2801
654.8861
680.4347
694.2211
728.0323
851.1205
888.8990
901.0326
923.4284
945.8627
967.0057
982.3303
982.3653
987.2149
990.0383
996.0453
1110.0809
1133.5555
1158.1821
1165.4929
1170.2384
1176.1714
1177.4206
1207.6191
1214.2946
1325.3810
1342.5847
1343.0229
1373.2420
1384.8056
1385.9886
1443.9121
1447.1437
1449.7785
1456.9182
1681.6069
1689.6343
1736.3561
2917.7295
2918.2694
2923.2645
2924.5942
2943.9759
2944.0223
2947.0739
2947.1456
3091.9914
3092.0780
3124.6163
3125.8019
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0000
0.0000
0.0000
0.0000
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-58.1456
-53.4598
-63.2332
-0.0001
-0.0001
-0.0001
Report data
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