GENERAL INFO
Title:
000109507
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85236
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 22 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:
-620.076564473
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3921
1.5425
1.2831
2.0444
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.5213
-90.0366
-91.4409
5.8083
2.1153
-5.6748
JOB
|
Energies
Energy
Value
Units
SCF Done:
-620.076530256
Eh
Zero-point correction
0.314827
Eh
Thermal correction to Energy
0.332457
Eh
Thermal correction to Enthalpy
0.333401
Eh
Thermal correction to Gibbs Free Energy
0.267835
Eh
Sum of electronic and zero-point Energies
-619.761704
Eh
Sum of electronic and thermal Energies
-619.744073
Eh
Sum of electronic and thermal Enthalpies
-619.743129
Eh
Sum of electronic and thermal Free Energies
-619.808696
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.1986
36.2522
37.8448
49.2799
78.2827
79.6216
131.1396
133.5387
164.3926
190.2609
194.9725
220.5415
233.1493
252.3614
268.8491
313.5934
321.1710
329.0595
350.4889
392.6394
409.9362
455.9660
469.6274
499.3895
572.9097
617.3158
651.1913
710.1029
755.3709
787.9487
821.6125
853.5872
885.9791
896.4524
927.1464
932.7039
945.6984
958.3215
965.0250
981.6326
987.4924
1009.1507
1010.5611
1033.4979
1046.1252
1069.9519
1082.2131
1122.6288
1150.5585
1170.3606
1198.9721
1212.5454
1217.8597
1231.3157
1249.1587
1286.1452
1289.7999
1301.6821
1315.4696
1327.5157
1335.9015
1339.0440
1359.8065
1372.8162
1388.9622
1393.2698
1433.5503
1446.9861
1451.7892
1462.5635
1467.2846
1469.3196
1469.9461
1474.5992
1482.2019
1486.0254
1491.8733
1492.8392
1634.1813
1664.8683
2957.5431
2963.6656
2965.3622
2970.2404
2979.8473
2990.2685
2998.0724
3002.2691
3007.8098
3014.3489
3056.4393
3058.0707
3062.2092
3063.3303
3066.6095
3066.8581
3070.6813
3077.7669
3079.0195
3092.4734
3118.7662
3202.9129
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4442
1.5284
-1.2829
2.0443
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.8838
-89.8230
-91.3904
-6.1536
2.5104
5.5187
Report data
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