GENERAL INFO
Title:
000109452
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85291
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 20 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:
-504.721107065
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7402
-2.3692
0.6346
3.0073
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.8413
-75.2069
-64.1098
-4.8628
-11.5331
-0.2281
JOB
|
Energies
Energy
Value
Units
SCF Done:
-504.721103704
Eh
Zero-point correction
0.277378
Eh
Thermal correction to Energy
0.292343
Eh
Thermal correction to Enthalpy
0.293287
Eh
Thermal correction to Gibbs Free Energy
0.233761
Eh
Sum of electronic and zero-point Energies
-504.443726
Eh
Sum of electronic and thermal Energies
-504.428761
Eh
Sum of electronic and thermal Enthalpies
-504.427817
Eh
Sum of electronic and thermal Free Energies
-504.487343
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.8652
37.0219
50.4865
72.4452
89.8756
123.1636
127.2919
139.8810
157.2568
197.3506
212.0739
234.6524
310.0471
317.1732
347.7290
353.6394
430.4233
453.1064
483.7407
513.1629
723.4630
737.1090
765.7412
800.8476
828.9108
893.8672
907.2194
943.5564
968.5316
993.7016
1005.9850
1014.9930
1046.0398
1060.4871
1067.4455
1074.9776
1083.2594
1099.6115
1116.3365
1150.8970
1199.7477
1211.6197
1239.2865
1250.3348
1269.7872
1279.9377
1285.0730
1292.3945
1292.5969
1305.7935
1314.7005
1335.0988
1353.7131
1357.7564
1361.2833
1369.9042
1381.0349
1384.6353
1449.6094
1460.0389
1462.0783
1464.5239
1466.2943
1470.6729
1473.8271
1482.3776
1487.6969
2944.3147
2945.4729
2949.0026
2953.0233
2956.3080
2962.7799
2967.9678
2970.3951
2986.6656
2997.2558
3001.5275
3020.8016
3028.9309
3037.2838
3046.4679
3066.3590
3072.6266
3090.5694
3536.7162
3557.2197
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7411
-2.3829
-0.5784
3.0074
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.5800
-75.2320
-64.3401
4.5469
-11.8973
0.6621
Report data
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