GENERAL INFO
Title:
000110998
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88712
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 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:
-423.825800514
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8168
1.5735
0.9466
2.0098
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-49.0914
-62.3237
-54.2006
3.1740
2.2955
-5.1696
JOB
|
Energies
Energy
Value
Units
SCF Done:
-423.825651224
Eh
Zero-point correction
0.179184
Eh
Thermal correction to Energy
0.188582
Eh
Thermal correction to Enthalpy
0.189526
Eh
Thermal correction to Gibbs Free Energy
0.144531
Eh
Sum of electronic and zero-point Energies
-423.646468
Eh
Sum of electronic and thermal Energies
-423.637069
Eh
Sum of electronic and thermal Enthalpies
-423.636125
Eh
Sum of electronic and thermal Free Energies
-423.681120
Eh
IR spectrum
Selected frequency:
.... select ....
Base
53.7254
90.0087
128.4721
159.3552
222.8839
253.8561
304.9742
362.6905
428.6056
443.9568
473.7280
578.6503
668.4111
735.4457
787.4208
834.0554
857.6350
900.1691
923.6593
979.8385
1017.2491
1039.7352
1067.5946
1093.7522
1109.6675
1116.1238
1127.8628
1167.9126
1224.3320
1242.7536
1262.5319
1294.3313
1300.8868
1311.2647
1337.9820
1346.9545
1348.3400
1435.2338
1436.5469
1447.2769
1458.4429
1464.4488
1473.7586
1475.3331
1628.3582
2942.9492
2971.2788
2981.1066
2986.4859
2989.3469
2998.1907
3022.8585
3044.1009
3049.1097
3063.6098
3080.0734
3107.2261
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6265
-1.7080
-0.8533
2.0094
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-48.5136
-63.4987
-53.6375
-1.7471
-1.5140
-4.8335
Report data
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