GENERAL INFO
Title:
000107195
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85427
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 16 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:
-652.668175251
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0530
0.7476
0.1194
1.2970
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-75.0472
-71.6998
-89.9131
0.0470
8.8942
0.8052
JOB
|
Energies
Energy
Value
Units
SCF Done:
-652.668140020
Eh
Zero-point correction
0.240377
Eh
Thermal correction to Energy
0.255831
Eh
Thermal correction to Enthalpy
0.256775
Eh
Thermal correction to Gibbs Free Energy
0.196229
Eh
Sum of electronic and zero-point Energies
-652.427763
Eh
Sum of electronic and thermal Energies
-652.412309
Eh
Sum of electronic and thermal Enthalpies
-652.411365
Eh
Sum of electronic and thermal Free Energies
-652.471911
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.7668
30.1684
35.0329
70.7687
79.7126
143.2007
157.4651
196.1447
204.6263
218.3632
239.4304
245.9337
266.0265
302.9731
335.7936
358.8173
396.5577
431.5053
482.7122
491.0860
540.6216
584.7645
620.3698
624.9146
683.4967
727.3732
762.3574
765.5585
855.5170
884.6549
898.7146
911.2645
932.4999
945.6117
987.0743
1008.4545
1035.1665
1037.0049
1052.5997
1073.9277
1113.9325
1158.8780
1176.4942
1198.1313
1233.9189
1247.4482
1276.8647
1286.0100
1289.5851
1338.9847
1342.9742
1366.7539
1383.9990
1388.1079
1401.9450
1452.8225
1457.4861
1464.3962
1470.2446
1472.7851
1481.0629
1484.3157
1492.5832
1655.2399
1660.9140
2973.3718
2974.9432
2979.5494
2986.8514
3006.8226
3030.3710
3047.0786
3066.6933
3070.4045
3075.5681
3088.5078
3089.6413
3090.7291
3094.0110
3499.8912
3500.0400
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0120
0.8101
-0.0445
1.2971
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-75.7793
-72.2812
-88.6442
2.1982
9.2058
-3.1717
Report data
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