GENERAL INFO
Title:
000111844
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88325
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 20 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:
-429.575201806
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0427
-1.4349
-0.0056
1.4355
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.2013
-66.1346
-64.3759
-2.0953
-0.0065
0.0026
JOB
|
Energies
Energy
Value
Units
SCF Done:
-429.575199349
Eh
Zero-point correction
0.273260
Eh
Thermal correction to Energy
0.287232
Eh
Thermal correction to Enthalpy
0.288176
Eh
Thermal correction to Gibbs Free Energy
0.231156
Eh
Sum of electronic and zero-point Energies
-429.301939
Eh
Sum of electronic and thermal Energies
-429.287967
Eh
Sum of electronic and thermal Enthalpies
-429.287023
Eh
Sum of electronic and thermal Free Energies
-429.344043
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.5337
50.4561
52.3174
72.9896
98.7355
121.7479
130.3911
142.2557
148.3061
222.1217
225.7591
227.3732
235.2813
350.5110
398.5463
464.2573
507.6628
727.3726
749.2169
761.3687
803.6120
884.4870
887.2632
893.7754
893.9920
922.4855
989.3030
1012.5134
1035.0246
1054.2754
1063.5788
1074.2243
1084.3066
1118.5968
1135.6928
1142.2761
1159.5512
1195.1319
1225.3908
1236.5756
1243.7501
1272.3926
1276.5445
1289.9064
1290.1339
1292.7923
1305.1614
1338.3822
1355.1166
1359.8059
1389.6071
1390.7629
1408.7676
1465.7763
1467.2645
1469.7917
1474.4726
1476.4959
1477.7805
1480.5561
1482.5001
1487.1041
1490.3756
1495.5925
2894.5485
2906.2800
2943.9844
2945.9173
2953.4620
2958.6315
2969.0756
2972.8200
2974.8461
2990.2532
2991.1630
2999.6601
3006.0524
3031.3834
3046.6974
3057.0536
3069.4213
3071.7536
3075.9912
3078.2097
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0515
1.4346
0.0020
1.4355
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.1759
-66.2060
-64.3759
2.0698
0.0015
0.0005
Report data
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