GENERAL INFO

Title: 000196996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 4 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: -631.671008013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6258 -1.4412 -0.6705 3.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6911 -40.7910 -37.6900 -5.9239 -3.8435 4.0872

JOB |

Energies

Energy Value Units
SCF Done: -631.670991896 Eh
Zero-point correction 0.057384 Eh
Thermal correction to Energy 0.064014 Eh
Thermal correction to Enthalpy 0.064959 Eh
Thermal correction to Gibbs Free Energy 0.027366 Eh
Sum of electronic and zero-point Energies -631.613608 Eh
Sum of electronic and thermal Energies -631.606977 Eh
Sum of electronic and thermal Enthalpies -631.606033 Eh
Sum of electronic and thermal Free Energies -631.643626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2271 2.0197 -0.6179 3.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8707 -38.9369 -41.3953 -6.7081 -2.4680 -1.3993

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