GENERAL INFO
Title:
000117171
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89727
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 15 P 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:
-654.550364983
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5086
0.0005
1.5522
1.6334
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-63.8284
-62.4698
-68.8499
-0.0017
-2.1659
-0.0023
JOB
|
Energies
Energy
Value
Units
SCF Done:
-654.550363791
Eh
Zero-point correction
0.212982
Eh
Thermal correction to Energy
0.221305
Eh
Thermal correction to Enthalpy
0.222249
Eh
Thermal correction to Gibbs Free Energy
0.180612
Eh
Sum of electronic and zero-point Energies
-654.337382
Eh
Sum of electronic and thermal Energies
-654.329059
Eh
Sum of electronic and thermal Enthalpies
-654.328115
Eh
Sum of electronic and thermal Free Energies
-654.369752
Eh
IR spectrum
Selected frequency:
.... select ....
Base
147.4734
198.3620
286.6166
288.0017
300.5824
328.8425
367.1958
385.4565
495.3366
533.7264
573.0961
657.4067
698.4268
756.0877
784.5801
798.2670
801.4621
802.9334
846.0173
887.3225
914.7715
931.6651
951.1405
991.2909
1001.6735
1085.3952
1105.7368
1113.6186
1117.1315
1125.9988
1144.8516
1193.9898
1197.5506
1232.0044
1258.4905
1261.5651
1278.3834
1299.3715
1305.0919
1339.3787
1350.1353
1355.1797
1357.7269
1358.6330
1362.3382
1454.3091
1457.7448
1462.7357
1467.0597
1474.0481
1512.9980
2158.2391
2946.4317
2947.5669
2957.3309
2959.0344
2989.1258
2990.6452
2997.7678
2998.5341
3003.4092
3005.5261
3008.8867
3013.7771
3047.0406
3065.5624
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4869
0.0002
-1.5591
1.6333
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-63.7768
-62.4699
-68.3938
-0.0002
2.0268
0.0006
Report data
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