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:

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

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