GENERAL INFO
Title:
000108400
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86022
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 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:
-466.423453206
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9004
0.8900
1.0516
1.6458
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.5657
-66.3287
-71.5957
1.7077
-0.6068
-1.7733
JOB
|
Energies
Energy
Value
Units
SCF Done:
-466.423469316
Eh
Zero-point correction
0.257157
Eh
Thermal correction to Energy
0.269790
Eh
Thermal correction to Enthalpy
0.270735
Eh
Thermal correction to Gibbs Free Energy
0.218427
Eh
Sum of electronic and zero-point Energies
-466.166312
Eh
Sum of electronic and thermal Energies
-466.153679
Eh
Sum of electronic and thermal Enthalpies
-466.152735
Eh
Sum of electronic and thermal Free Energies
-466.205042
Eh
IR spectrum
Selected frequency:
.... select ....
Base
31.3246
72.5025
93.9064
139.2407
171.0135
203.6914
214.0149
227.6122
238.2473
262.5915
331.3845
353.2722
376.7270
406.8077
430.5762
440.8481
487.4927
581.0247
689.2783
762.5690
776.6589
785.2823
850.2584
869.7606
915.9436
924.8359
953.8301
969.1312
974.2575
997.8190
1002.3324
1019.5922
1038.0367
1072.1220
1095.2456
1131.9694
1135.1427
1168.5451
1192.1085
1195.8293
1202.1366
1253.9853
1263.5805
1299.2668
1321.5931
1327.9666
1332.7269
1351.1377
1354.8890
1375.7163
1378.4641
1395.8013
1399.1422
1439.2760
1444.9837
1455.3887
1460.9549
1462.6246
1468.0832
1471.4535
1482.9201
1485.3112
1701.4359
2896.8062
2926.0557
2951.7736
2954.4893
2959.3932
2966.0170
2973.2808
2979.2738
3005.0645
3029.7590
3030.0039
3030.4557
3058.7119
3065.0920
3072.3108
3078.1158
3083.8779
3106.7250
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8916
-1.1192
0.8125
1.6455
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.4559
-67.4013
-70.4679
1.4475
1.0633
2.7191
Report data
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