GENERAL INFO
Title:
000106146
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86499
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 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:
-461.883311525
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1216
2.5509
0.0472
2.7870
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-50.7165
-65.2861
-59.4786
3.3409
-1.0108
1.6326
JOB
|
Energies
Energy
Value
Units
SCF Done:
-461.883309850
Eh
Zero-point correction
0.182228
Eh
Thermal correction to Energy
0.192627
Eh
Thermal correction to Enthalpy
0.193572
Eh
Thermal correction to Gibbs Free Energy
0.145916
Eh
Sum of electronic and zero-point Energies
-461.701082
Eh
Sum of electronic and thermal Energies
-461.690682
Eh
Sum of electronic and thermal Enthalpies
-461.689738
Eh
Sum of electronic and thermal Free Energies
-461.737394
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-23.3875
50.5816
97.5455
110.5138
127.8798
142.3119
239.5705
257.3575
282.5582
298.4725
375.6877
457.0952
511.3289
543.8146
620.1150
652.5879
667.4976
799.3429
814.8118
849.9540
923.0000
961.6539
1002.4510
1019.6282
1040.0980
1047.5508
1088.0521
1115.8959
1129.4030
1136.4676
1191.3071
1224.7537
1248.3817
1250.1958
1294.3546
1332.2971
1361.1102
1393.8765
1396.2980
1434.0936
1455.8653
1459.8342
1461.7182
1467.2411
1472.1320
1487.3030
1601.4982
1648.4170
2963.1583
2974.9657
2992.3492
3003.3305
3014.2844
3017.9734
3031.2405
3074.7054
3074.8007
3091.1180
3101.3116
3105.7641
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5310
2.2499
0.6003
2.7868
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-49.7585
-66.8935
-59.2943
0.8572
-0.6591
-0.3637
Report data
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