GENERAL INFO
Title:
000105591
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86704
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 18 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:
-617.676494468
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1077
-1.1752
1.7186
2.0848
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-73.0705
-85.4997
-81.9788
0.5529
-4.5944
-3.0706
JOB
|
Energies
Energy
Value
Units
SCF Done:
-617.676470664
Eh
Zero-point correction
0.271571
Eh
Thermal correction to Energy
0.287403
Eh
Thermal correction to Enthalpy
0.288348
Eh
Thermal correction to Gibbs Free Energy
0.227498
Eh
Sum of electronic and zero-point Energies
-617.404900
Eh
Sum of electronic and thermal Energies
-617.389067
Eh
Sum of electronic and thermal Enthalpies
-617.388123
Eh
Sum of electronic and thermal Free Energies
-617.448973
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.0463
39.9953
57.4524
84.4887
91.4813
119.5058
139.0321
168.2948
195.1406
211.1349
228.8304
238.0139
254.0672
267.8324
297.7920
332.9042
363.4318
403.8534
457.9774
479.1839
525.1918
568.9739
578.9004
633.9242
731.4607
751.4706
822.4373
848.5002
851.7365
875.2521
889.9025
914.9061
924.9177
953.3362
958.5788
974.8160
1003.0377
1013.2301
1050.2203
1067.5523
1110.1228
1111.6742
1113.6707
1118.0131
1145.6450
1155.0555
1162.5128
1187.7098
1213.0852
1221.5924
1289.3834
1303.7918
1308.2480
1315.7820
1349.2298
1374.8362
1390.9387
1396.6643
1412.9350
1427.1928
1434.3160
1453.3107
1456.1372
1465.6700
1467.8419
1477.8878
1478.1076
1480.8016
1485.3265
1507.8485
1586.8393
1623.3548
2852.0060
2929.5139
2951.5165
2973.7480
2976.1121
2977.5893
3014.7550
3063.3220
3066.7846
3073.6396
3076.9171
3081.2636
3104.0579
3105.9425
3121.0306
3121.2569
3131.3638
3163.5699
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0681
1.5606
1.3802
2.0845
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-72.9938
-83.9708
-83.4932
1.3335
4.3758
3.4824
Report data
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