GENERAL INFO

Title: 000136260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 F 3 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: -679.657306878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4158 -0.5433 -1.0593 2.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6939 -35.9770 -36.8816 -1.4751 -2.8793 -0.6293

JOB |

Energies

Energy Value Units
SCF Done: -679.657299647 Eh
Zero-point correction 0.029078 Eh
Thermal correction to Energy 0.034836 Eh
Thermal correction to Enthalpy 0.035780 Eh
Thermal correction to Gibbs Free Energy -0.000495 Eh
Sum of electronic and zero-point Energies -679.628222 Eh
Sum of electronic and thermal Energies -679.622464 Eh
Sum of electronic and thermal Enthalpies -679.621520 Eh
Sum of electronic and thermal Free Energies -679.657795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4711 -0.0020 1.0709 2.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7234 -35.6542 -37.5364 -0.0066 2.7299 0.0043

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