GENERAL INFO
Title:
000106876
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86301
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 20 O 3
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:
-732.109069856
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2115
3.0506
0.4689
3.0937
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.8831
-85.8130
-104.5652
-3.4868
-0.9968
-2.2741
JOB
|
Energies
Energy
Value
Units
SCF Done:
-732.109063802
Eh
Zero-point correction
0.303170
Eh
Thermal correction to Energy
0.322093
Eh
Thermal correction to Enthalpy
0.323037
Eh
Thermal correction to Gibbs Free Energy
0.252615
Eh
Sum of electronic and zero-point Energies
-731.805894
Eh
Sum of electronic and thermal Energies
-731.786971
Eh
Sum of electronic and thermal Enthalpies
-731.786026
Eh
Sum of electronic and thermal Free Energies
-731.856449
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.1477
26.4045
41.8782
45.6367
62.5115
72.2670
86.9238
97.8351
114.8776
123.5508
131.8515
161.4007
205.0319
215.8621
231.3668
257.7031
277.3225
278.7298
317.6037
344.6729
375.3153
423.9803
476.2231
514.0146
555.9589
611.7110
649.5787
667.4944
717.3015
724.5849
744.6813
779.8673
825.4543
833.9187
891.2924
902.9192
917.7605
947.3466
957.5599
989.4888
1001.7112
1038.0483
1042.3061
1050.9090
1073.5577
1076.9513
1111.1062
1113.4454
1126.4370
1136.1760
1151.2076
1177.3339
1194.4416
1198.7102
1205.5749
1238.6144
1258.2723
1284.1544
1287.1069
1292.9333
1300.6127
1308.3317
1333.3321
1348.2990
1351.8415
1388.8451
1396.9325
1421.5531
1442.2713
1452.3304
1454.8964
1460.4435
1462.2576
1463.7773
1466.2441
1472.3980
1477.2453
1479.9802
1487.6434
1614.3415
1637.3662
1664.9111
2951.2181
2965.9899
2967.5867
2971.0232
2972.0170
2984.3320
2986.0479
2993.9483
3005.9927
3017.5296
3030.5582
3032.7913
3037.6390
3050.8929
3053.7608
3067.9226
3070.7316
3095.4596
3108.6380
3152.3053
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2678
3.0315
0.5551
3.0936
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.0075
-86.0023
-104.8192
-3.3318
-1.4462
-2.1618
Report data
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