GENERAL INFO
Title:
000092779
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/59741
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 6 H 12 O 3
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:
-460.940808950
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4513
2.1851
1.1360
2.5038
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-52.5565
-56.7627
-56.0294
-4.3300
-0.0578
-0.6439
JOB
|
Energies
Energy
Value
Units
SCF Done:
-460.940796914
Eh
Zero-point correction
0.175158
Eh
Thermal correction to Energy
0.186082
Eh
Thermal correction to Enthalpy
0.187026
Eh
Thermal correction to Gibbs Free Energy
0.138001
Eh
Sum of electronic and zero-point Energies
-460.765639
Eh
Sum of electronic and thermal Energies
-460.754715
Eh
Sum of electronic and thermal Enthalpies
-460.753771
Eh
Sum of electronic and thermal Free Energies
-460.802796
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.9334
43.4019
110.3579
151.4956
210.5692
220.6406
250.9020
279.3507
322.9350
328.9391
363.2503
381.3912
457.7206
538.8967
575.0594
617.9405
676.3182
791.4303
822.6447
883.4386
918.3320
950.6054
966.2292
992.1940
1021.5120
1067.0048
1116.4476
1132.6747
1196.0147
1221.3639
1229.7855
1286.7855
1299.3506
1311.2856
1337.5748
1354.4421
1379.2916
1389.2888
1395.7792
1446.1335
1465.1292
1473.6902
1487.9987
1495.3906
1640.8991
2952.2364
2970.2519
2975.1593
2981.4306
3031.5421
3049.7220
3061.7133
3065.5727
3071.8959
3100.8070
3482.6966
3512.5153
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5222
-2.1469
-1.1777
2.5038
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-52.2567
-56.9976
-56.0745
4.3403
0.1675
-0.7336
Report data
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