GENERAL INFO
Title:
000110696
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88906
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 20 O 4
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:
-769.200297349
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6020
0.5053
1.3591
1.5700
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.5995
-99.8687
-97.9016
-5.0238
-4.6554
4.2524
JOB
|
Energies
Energy
Value
Units
SCF Done:
-769.200225715
Eh
Zero-point correction
0.300364
Eh
Thermal correction to Energy
0.319334
Eh
Thermal correction to Enthalpy
0.320278
Eh
Thermal correction to Gibbs Free Energy
0.251619
Eh
Sum of electronic and zero-point Energies
-768.899862
Eh
Sum of electronic and thermal Energies
-768.880892
Eh
Sum of electronic and thermal Enthalpies
-768.879947
Eh
Sum of electronic and thermal Free Energies
-768.948606
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.0864
33.2950
40.1862
42.1691
66.4672
76.9746
84.9164
108.7989
149.1612
166.3721
192.2652
198.5101
245.0943
249.7737
274.7866
285.5660
290.3798
307.2504
359.7081
375.9923
385.0169
413.8387
425.6978
449.5511
485.6170
505.4295
573.9101
591.2858
601.2138
636.5564
646.1925
683.6042
745.3220
759.2231
764.9936
822.9589
873.4833
881.7622
907.9739
915.2448
927.5586
930.0722
939.6908
943.9169
979.8971
1007.0391
1013.7331
1024.2141
1038.5649
1047.1339
1058.5975
1104.4108
1136.8089
1170.5757
1201.7404
1207.4975
1232.9927
1239.2155
1257.3970
1273.5621
1275.5609
1289.7458
1309.4800
1330.3403
1362.3099
1373.4640
1375.1832
1383.6921
1400.2732
1425.1107
1427.6167
1457.1687
1461.0552
1467.9287
1469.4262
1471.4172
1481.1144
1487.1996
1495.5816
1647.8150
1655.5734
1666.7631
2962.2069
2964.9293
2967.4042
2973.5139
2988.1715
3002.9478
3031.0268
3047.6939
3056.2999
3058.5188
3059.6101
3061.8936
3067.0417
3068.4519
3074.9132
3076.0970
3084.6399
3187.5245
3506.7549
3513.8554
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6163
-1.4381
-0.1245
1.5696
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.5834
-95.4537
-102.3487
-6.2090
-2.9653
2.6875
Report data
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