GENERAL INFO
Title:
000109369
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85361
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 18 O 1
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:
-542.557734513
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4507
-0.2719
1.4263
1.5204
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.7446
-74.1276
-82.8472
3.3873
-1.5795
2.8483
JOB
|
Energies
Energy
Value
Units
SCF Done:
-542.557745582
Eh
Zero-point correction
0.269403
Eh
Thermal correction to Energy
0.283334
Eh
Thermal correction to Enthalpy
0.284279
Eh
Thermal correction to Gibbs Free Energy
0.227508
Eh
Sum of electronic and zero-point Energies
-542.288343
Eh
Sum of electronic and thermal Energies
-542.274411
Eh
Sum of electronic and thermal Enthalpies
-542.273467
Eh
Sum of electronic and thermal Free Energies
-542.330238
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.8077
33.9018
70.2968
93.1518
108.6132
160.9208
198.0002
222.6605
262.5686
268.0102
301.0675
333.4922
350.5329
371.8870
403.0582
405.7880
453.5042
498.6083
536.4697
618.1175
644.4675
705.3367
750.6905
776.1197
796.2262
827.8683
852.6152
875.7758
914.3214
923.2887
931.4569
953.4650
974.4240
976.9339
989.7873
992.3297
1023.0781
1026.7254
1074.0409
1083.7788
1099.6361
1123.1421
1161.2958
1171.1384
1173.4674
1185.3888
1217.9063
1241.1717
1253.0995
1271.9235
1299.6916
1302.3599
1320.2686
1327.3435
1354.4874
1375.2127
1381.9746
1384.4469
1401.5336
1439.8312
1461.9001
1466.7402
1473.2606
1482.9137
1484.1728
1487.0238
1495.7922
1592.4711
1613.9936
2911.6803
2967.7957
2970.6506
2973.5418
2989.5004
2995.1349
3024.2676
3056.4788
3058.5081
3066.8818
3074.7562
3102.2474
3111.4452
3113.1949
3129.8916
3141.6327
3160.9336
3558.8689
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4675
0.2924
1.4168
1.5203
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.5888
-74.1953
-82.7555
3.3536
1.2314
-2.9425
Report data
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