GENERAL INFO
Title:
000062465
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/44299
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 12 O 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:
-499.934075947
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6191
-0.2099
-0.1618
1.6407
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.3914
-48.5918
-69.5967
1.5247
0.3788
1.1683
JOB
|
Energies
Energy
Value
Units
SCF Done:
-499.934073105
Eh
Zero-point correction
0.188769
Eh
Thermal correction to Energy
0.200178
Eh
Thermal correction to Enthalpy
0.201122
Eh
Thermal correction to Gibbs Free Energy
0.151205
Eh
Sum of electronic and zero-point Energies
-499.745305
Eh
Sum of electronic and thermal Energies
-499.733895
Eh
Sum of electronic and thermal Enthalpies
-499.732951
Eh
Sum of electronic and thermal Free Energies
-499.782868
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.5590
91.7147
103.3218
168.7553
182.9215
224.2808
236.2293
289.9659
297.5776
344.4109
356.3739
386.9568
447.1685
465.5245
525.6450
531.6351
629.7195
690.8319
727.9471
758.1007
785.3473
796.8350
859.7877
886.5819
907.7191
973.8211
1003.5273
1054.9857
1062.7808
1092.0726
1111.9244
1149.7041
1163.6713
1172.8818
1237.3577
1244.9392
1270.9906
1296.1796
1315.8894
1386.7167
1404.4136
1410.4117
1443.6841
1467.2788
1470.8886
1471.8168
1473.6364
1489.0340
1513.2730
1603.7222
1616.7821
2954.5676
2977.2698
2982.5797
3033.2172
3040.3116
3074.8268
3082.4415
3107.8018
3124.4112
3139.0422
3143.9837
3574.0498
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6162
0.2269
-0.1677
1.6406
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.5243
-48.6328
-69.5474
1.1570
-0.4055
-1.5049
Report data
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