GENERAL INFO
Title:
000099868
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/63154
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 22 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:
-468.837716239
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3637
-1.3566
1.2118
1.8550
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-72.7299
-69.5990
-74.0030
1.1155
0.4068
2.7368
JOB
|
Energies
Energy
Value
Units
SCF Done:
-468.837727088
Eh
Zero-point correction
0.301049
Eh
Thermal correction to Energy
0.316257
Eh
Thermal correction to Enthalpy
0.317201
Eh
Thermal correction to Gibbs Free Energy
0.256899
Eh
Sum of electronic and zero-point Energies
-468.536678
Eh
Sum of electronic and thermal Energies
-468.521470
Eh
Sum of electronic and thermal Enthalpies
-468.520526
Eh
Sum of electronic and thermal Free Energies
-468.580828
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.3963
39.1005
50.8368
66.6176
77.0530
103.7684
121.3213
139.1705
194.8560
218.9315
222.3437
239.7698
247.2789
287.9187
307.3278
389.4213
399.8938
439.2334
478.5612
549.3881
723.6436
729.2374
756.3636
774.8399
817.8090
857.7067
886.1095
898.9332
917.2124
930.6573
974.0515
1010.5631
1029.5841
1045.2211
1068.3305
1073.1204
1082.2413
1091.0475
1099.1724
1129.1036
1138.2639
1182.8052
1202.3201
1216.7796
1238.8164
1263.5754
1269.2735
1278.2892
1286.3184
1288.4207
1298.9197
1318.1756
1335.6810
1338.0550
1354.0155
1354.6796
1359.9778
1362.9640
1388.3758
1389.2169
1444.9948
1456.5282
1457.8632
1466.3859
1468.1997
1475.7167
1476.7265
1477.0269
1477.7074
1487.1591
1487.7882
2940.3980
2946.5421
2955.0365
2958.5483
2966.4413
2968.8736
2971.5599
2972.7318
2973.7637
2995.7260
2998.3950
3002.9033
3004.9617
3020.9223
3037.2730
3043.0176
3046.9699
3068.7336
3069.3226
3070.3118
3070.9727
3531.8079
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3674
-1.1216
-1.4311
1.8550
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-72.7212
-68.8091
-74.7512
-1.1908
0.2184
-1.7839
Report data
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