GENERAL INFO
Title:
000066885
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39055
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 14 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:
-689.446080832
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.1481
0.3442
-0.1466
3.1703
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.6916
-81.3747
-79.9523
18.7311
3.7621
0.6740
JOB
|
Energies
Energy
Value
Units
SCF Done:
-689.446057156
Eh
Zero-point correction
0.225053
Eh
Thermal correction to Energy
0.239930
Eh
Thermal correction to Enthalpy
0.240874
Eh
Thermal correction to Gibbs Free Energy
0.181566
Eh
Sum of electronic and zero-point Energies
-689.221004
Eh
Sum of electronic and thermal Energies
-689.206127
Eh
Sum of electronic and thermal Enthalpies
-689.205183
Eh
Sum of electronic and thermal Free Energies
-689.264491
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.3391
46.9474
58.7885
64.1526
94.2206
126.8383
142.3049
167.3505
222.7909
225.4421
236.9842
242.2893
298.1726
304.9095
367.5544
435.3954
449.6408
457.6345
479.9783
583.7536
604.1881
606.5828
682.9490
720.3871
767.5351
817.0436
846.2881
854.0430
865.1694
868.5426
889.3653
958.7187
969.7723
978.3585
1017.4304
1017.7904
1033.0799
1042.3519
1079.3807
1082.1953
1086.4390
1146.1641
1167.7267
1168.4319
1179.7585
1248.1365
1252.4480
1257.3343
1291.0546
1320.4214
1322.4100
1369.6578
1372.8337
1389.4897
1390.6643
1400.8474
1441.8031
1453.9782
1454.7434
1461.6882
1468.8082
1481.3292
1592.0317
1615.6436
2929.7922
2930.8853
2951.5216
2951.6523
2992.7984
2993.9874
3092.0346
3092.0986
3137.7870
3168.5822
3174.8192
3179.7258
3557.9648
3558.5550
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.1540
0.3163
-0.0535
3.1703
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.5112
-81.8501
-79.6545
18.7599
5.4382
0.9108
Report data
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