GENERAL INFO
Title:
000065566
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38438
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 5 H 12 F 1 O 2 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:
-788.677149547
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6978
-2.6171
-2.3852
3.6091
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-51.7897
-65.5432
-70.0299
-7.6949
-1.6888
-1.6384
JOB
|
Energies
Energy
Value
Units
SCF Done:
-788.677102204
Eh
Zero-point correction
0.168593
Eh
Thermal correction to Energy
0.181097
Eh
Thermal correction to Enthalpy
0.182041
Eh
Thermal correction to Gibbs Free Energy
0.128523
Eh
Sum of electronic and zero-point Energies
-788.508510
Eh
Sum of electronic and thermal Energies
-788.496005
Eh
Sum of electronic and thermal Enthalpies
-788.495061
Eh
Sum of electronic and thermal Free Energies
-788.548579
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.9013
40.5769
62.4776
107.9802
142.7038
179.9003
198.4201
225.2823
244.3160
249.8931
275.9906
314.3844
343.9699
390.6257
438.7127
444.4709
609.2739
677.6584
695.1813
773.3438
846.9724
910.8793
928.6235
938.3291
988.7953
1029.8615
1058.8868
1079.3054
1102.7972
1156.0398
1182.9625
1251.2923
1291.3973
1323.7355
1331.8822
1379.9027
1394.6387
1403.1676
1426.5924
1454.4678
1465.6295
1471.3831
1474.2453
1484.4082
1488.8612
2986.3540
2993.1625
2998.5331
3001.4247
3036.3047
3083.5330
3092.7643
3092.8552
3096.8661
3099.7288
3106.7966
3116.1852
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5715
-2.5887
-2.4487
3.6089
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-50.2975
-66.1124
-69.0334
3.7701
4.9279
-0.2580
Report data
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