GENERAL INFO
Title:
000112474
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88053
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 16 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:
-541.348770125
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3304
1.7902
0.0006
1.8204
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.6615
-79.1311
-77.4222
-5.6717
-1.3822
4.3083
JOB
|
Energies
Energy
Value
Units
SCF Done:
-541.348765497
Eh
Zero-point correction
0.245657
Eh
Thermal correction to Energy
0.259245
Eh
Thermal correction to Enthalpy
0.260189
Eh
Thermal correction to Gibbs Free Energy
0.205184
Eh
Sum of electronic and zero-point Energies
-541.103109
Eh
Sum of electronic and thermal Energies
-541.089520
Eh
Sum of electronic and thermal Enthalpies
-541.088576
Eh
Sum of electronic and thermal Free Energies
-541.143582
Eh
IR spectrum
Selected frequency:
.... select ....
Base
31.6425
59.4994
88.8892
103.5609
115.8843
200.3311
207.1908
226.4116
250.0629
253.2805
310.7867
345.0264
350.3745
382.6269
403.5621
463.2406
486.9409
498.6870
549.9054
602.0921
616.9100
697.3254
749.0669
765.3540
783.2840
834.3508
845.4928
865.3272
886.3214
922.2105
931.1168
975.8744
988.4278
991.1306
994.1429
1005.3428
1019.9437
1027.4965
1039.0386
1080.7920
1088.4852
1156.2639
1172.0416
1190.4002
1198.1123
1219.1200
1270.9245
1288.5607
1290.3617
1300.0800
1335.1031
1341.7070
1377.8355
1383.9491
1393.0703
1439.2019
1450.8742
1461.6470
1472.0191
1476.9293
1485.4646
1493.2512
1584.0458
1612.0071
1659.6770
2975.2747
2982.2369
2991.2853
3038.1877
3067.3726
3079.6840
3085.8975
3091.3898
3097.6105
3105.0351
3117.5920
3122.6187
3136.2771
3146.1027
3163.6731
3540.4359
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3022
1.7935
-0.0748
1.8203
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.4232
-79.0303
-77.7142
-5.2466
-1.2994
4.4471
Report data
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