GENERAL INFO
Title:
000112970
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87822
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 24 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:
-546.114420879
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1702
-1.8872
-0.9068
2.3986
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.2481
-95.2063
-83.3763
6.7313
2.7111
-4.1457
JOB
|
Energies
Energy
Value
Units
SCF Done:
-546.114340942
Eh
Zero-point correction
0.334150
Eh
Thermal correction to Energy
0.350467
Eh
Thermal correction to Enthalpy
0.351411
Eh
Thermal correction to Gibbs Free Energy
0.289108
Eh
Sum of electronic and zero-point Energies
-545.780190
Eh
Sum of electronic and thermal Energies
-545.763874
Eh
Sum of electronic and thermal Enthalpies
-545.762930
Eh
Sum of electronic and thermal Free Energies
-545.825233
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-22.6284
27.0341
43.7599
50.4643
71.8562
88.4447
95.6487
122.6196
133.2070
162.2897
181.3018
203.6061
224.1480
244.5308
264.4579
310.9986
317.0564
386.0792
391.2235
417.4967
449.5584
477.3038
500.5280
716.1219
734.9822
750.6817
778.9478
828.2058
840.0874
846.3009
874.0946
887.0466
918.9197
943.1686
951.7205
971.4317
980.7677
1004.5379
1025.9604
1040.4200
1051.3928
1065.1865
1078.9130
1093.2536
1104.7782
1109.6772
1122.5959
1149.6403
1175.2315
1197.2248
1204.2812
1243.7298
1249.1433
1259.8159
1265.6032
1279.1163
1283.1133
1285.4377
1287.7149
1293.4611
1315.2791
1325.4865
1335.8950
1345.3094
1350.4688
1356.1972
1359.5306
1377.4941
1390.4676
1457.0294
1458.7425
1461.4273
1464.0253
1466.6980
1468.2138
1470.5524
1476.1696
1477.1782
1484.0835
1486.7312
1683.5400
2940.2087
2944.5809
2955.0013
2955.2371
2956.7680
2963.8484
2964.7077
2969.2367
2970.4168
2972.3054
2992.5157
3004.8998
3008.8763
3014.4111
3021.8967
3032.1768
3035.5370
3037.2550
3053.9164
3064.3227
3066.4073
3070.1592
3070.5644
3543.0256
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8331
-1.0611
1.1248
2.3982
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.4144
-85.6624
-84.5421
-8.9145
5.0529
3.2599
Report data
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