GENERAL INFO
Title:
000081413
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/49977
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 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:
-613.368403452
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9099
2.6332
-1.1777
3.0247
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-56.7791
-68.4071
-77.9482
13.4468
4.9025
0.9565
JOB
|
Energies
Energy
Value
Units
SCF Done:
-613.368392600
Eh
Zero-point correction
0.210994
Eh
Thermal correction to Energy
0.225882
Eh
Thermal correction to Enthalpy
0.226826
Eh
Thermal correction to Gibbs Free Energy
0.165142
Eh
Sum of electronic and zero-point Energies
-613.157399
Eh
Sum of electronic and thermal Energies
-613.142511
Eh
Sum of electronic and thermal Enthalpies
-613.141567
Eh
Sum of electronic and thermal Free Energies
-613.203251
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.3931
28.5847
39.5448
48.2077
60.7171
94.7508
105.3013
126.8079
173.5326
183.4155
221.4232
233.2595
274.8353
317.4691
386.3193
412.3355
456.2059
477.5321
516.8323
592.5887
714.6498
779.1685
790.9216
816.2093
826.2046
862.9466
913.7292
937.7310
975.1254
1009.4490
1024.8761
1038.0651
1073.5446
1101.9116
1128.1144
1137.9324
1140.7875
1163.4354
1200.9321
1242.5324
1250.0853
1255.0009
1284.5226
1338.0694
1363.8739
1368.9929
1391.0086
1411.1247
1421.1216
1443.1300
1450.2367
1454.3464
1458.8094
1461.3878
1479.7898
1494.0636
1637.3325
1656.5936
2913.5980
2925.2786
2962.7307
2979.9334
2982.0200
2994.9643
3012.4829
3023.7146
3068.1283
3081.8139
3092.2628
3092.7248
3101.9116
3124.3265
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8342
-2.8709
-0.4607
3.0249
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-57.2012
-73.3133
-73.5927
-8.5619
-12.2271
4.4452
Report data
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