GENERAL INFO
Title:
000006551
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/3557
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 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:
-464.239818512
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5446
-0.5347
-1.7734
2.4118
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.8703
-61.5861
-64.2422
0.7632
-4.0825
-3.8827
JOB
|
Energies
Energy
Value
Units
SCF Done:
-464.239740702
Eh
Zero-point correction
0.226404
Eh
Thermal correction to Energy
0.239138
Eh
Thermal correction to Enthalpy
0.240082
Eh
Thermal correction to Gibbs Free Energy
0.186752
Eh
Sum of electronic and zero-point Energies
-464.013337
Eh
Sum of electronic and thermal Energies
-464.000603
Eh
Sum of electronic and thermal Enthalpies
-463.999659
Eh
Sum of electronic and thermal Free Energies
-464.052989
Eh
IR spectrum
Selected frequency:
.... select ....
Base
31.4096
52.5992
74.6842
86.2250
118.9172
181.9662
190.4194
220.4974
223.6408
283.7473
308.8321
323.2274
336.0285
387.4783
463.8381
500.0030
510.4180
692.0895
731.5926
749.4050
786.5517
843.0340
875.7383
892.5515
923.3037
963.5787
993.4950
1011.0689
1042.7696
1067.0972
1076.7652
1088.5721
1119.0857
1124.5536
1161.5511
1217.9436
1233.5193
1262.1199
1280.6780
1291.6175
1297.4384
1311.0010
1341.7342
1350.7737
1369.4328
1386.0181
1388.7030
1429.4832
1449.0616
1464.6906
1472.1932
1473.3741
1476.3635
1482.6465
1485.3340
1497.5529
2966.8946
2972.7559
2977.1194
2978.7996
2983.0500
2992.9027
3019.0365
3028.6000
3049.5156
3055.7809
3072.1013
3073.4545
3074.7740
3082.0082
3100.2626
3554.4070
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5242
0.7971
-1.6909
2.4120
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.9074
-62.7573
-63.0849
0.3792
4.2108
4.0918
Report data
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