GENERAL INFO
Title:
000109318
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85419
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:
-620.082827532
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9780
0.5166
-0.6547
2.1466
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.1040
-80.6779
-85.3418
2.0562
-3.2162
1.5978
JOB
|
Energies
Energy
Value
Units
SCF Done:
-620.082814428
Eh
Zero-point correction
0.313096
Eh
Thermal correction to Energy
0.329590
Eh
Thermal correction to Enthalpy
0.330534
Eh
Thermal correction to Gibbs Free Energy
0.269079
Eh
Sum of electronic and zero-point Energies
-619.769719
Eh
Sum of electronic and thermal Energies
-619.753224
Eh
Sum of electronic and thermal Enthalpies
-619.752280
Eh
Sum of electronic and thermal Free Energies
-619.813735
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-30.6092
-7.5581
37.7757
53.1299
77.8968
85.4139
96.9404
112.6100
122.5484
169.9958
198.9332
209.3739
223.2909
239.7695
244.4301
268.6627
288.8651
329.6386
344.4434
376.6384
393.7813
422.5184
446.5305
480.8776
531.4262
572.3731
600.5891
690.6304
714.1530
742.3496
774.6886
826.6856
848.8097
894.0088
912.8837
928.1797
939.2656
941.2386
952.4886
982.2515
992.1918
1000.1881
1013.7499
1038.4547
1046.6176
1063.1319
1073.5360
1125.9798
1141.8836
1177.4877
1182.9698
1192.8873
1213.6944
1220.2018
1262.4079
1279.9595
1294.2001
1297.9502
1309.0819
1332.2853
1342.9470
1357.7378
1376.0538
1377.8758
1379.9838
1393.0913
1421.0341
1442.3472
1452.8685
1454.5578
1455.7308
1468.9203
1471.0839
1472.1125
1478.8360
1481.8117
1484.1627
1488.7607
1646.8955
1658.0245
2943.3618
2955.7064
2965.4047
2969.2816
2975.1945
2986.6936
2995.8603
2997.6605
3005.6545
3028.0836
3056.7729
3056.9626
3064.5248
3067.6427
3072.7378
3085.4676
3094.1965
3095.8921
3110.6337
3121.1222
3140.5210
3203.9290
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9727
0.4569
0.7130
2.1467
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.3057
-80.5133
-85.6011
-1.5822
-3.6937
-1.4085
Report data
This HTML file