GENERAL INFO
Title:
000107507
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/84983
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 16 O 2
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:
-502.337904181
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1471
-0.9166
-1.1897
1.5090
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-61.9828
-68.3150
-70.6085
-0.7341
2.5065
-2.0312
JOB
|
Energies
Energy
Value
Units
SCF Done:
-502.337968560
Eh
Zero-point correction
0.231718
Eh
Thermal correction to Energy
0.245437
Eh
Thermal correction to Enthalpy
0.246381
Eh
Thermal correction to Gibbs Free Energy
0.188538
Eh
Sum of electronic and zero-point Energies
-502.106250
Eh
Sum of electronic and thermal Energies
-502.092531
Eh
Sum of electronic and thermal Enthalpies
-502.091587
Eh
Sum of electronic and thermal Free Energies
-502.149431
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.0981
26.9442
45.1821
72.0426
79.9855
116.6704
128.4568
153.9466
190.3605
229.3317
260.2150
310.2207
338.0122
403.7205
460.1240
498.8173
535.5246
588.3627
645.5264
723.4003
749.4569
778.0990
835.0256
865.1074
891.1433
923.8667
950.6479
976.2315
999.3751
1024.1904
1036.5963
1054.3356
1076.6490
1101.8133
1111.3227
1140.3972
1180.0204
1200.0691
1229.6056
1241.2329
1252.2643
1280.6096
1282.8280
1288.8215
1299.4609
1307.8768
1338.3748
1353.8041
1363.9602
1390.3916
1429.7517
1458.8199
1464.3101
1470.4884
1477.2947
1479.9418
1487.9696
1671.2107
1692.2129
2951.6973
2953.3806
2957.8904
2963.5970
2970.2770
2972.0479
2992.1001
3009.4766
3023.2643
3042.5827
3059.5099
3064.3170
3068.5098
3071.2883
3114.8927
3511.1801
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1595
1.0796
-1.0422
1.5090
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.0572
-68.9260
-69.8632
-0.2541
-2.7400
2.2334
Report data
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