GENERAL INFO

Title: 000123401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 F 2 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: -730.813674747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3331 0.0004 -0.8454 4.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6754 -42.9432 -45.8884 0.0010 -1.1528 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -730.813674686 Eh
Zero-point correction 0.049914 Eh
Thermal correction to Energy 0.057430 Eh
Thermal correction to Enthalpy 0.058375 Eh
Thermal correction to Gibbs Free Energy 0.017689 Eh
Sum of electronic and zero-point Energies -730.763761 Eh
Sum of electronic and thermal Energies -730.756244 Eh
Sum of electronic and thermal Enthalpies -730.755300 Eh
Sum of electronic and thermal Free Energies -730.795986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3596 0.6961 -0.0001 4.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2395 -45.8493 -42.9433 1.5454 0.0000 0.0000

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