GENERAL INFO

Title: PF₅
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/54343
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: F5P
Calculation type: Geometry optimization Structure
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -840.675917158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.0000 0.0023 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4596 -35.8829 -35.8759 -0.0031 0.0006 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -840.675917158 Eh
Zero-point correction 0.016419 Eh
Thermal correction to Energy 0.021962 Eh
Thermal correction to Enthalpy 0.022906 Eh
Thermal correction to Gibbs Free Energy -0.013348 Eh
Sum of electronic and zero-point Energies -840.659498 Eh
Sum of electronic and thermal Energies -840.653955 Eh
Sum of electronic and thermal Enthalpies -840.653011 Eh
Sum of electronic and thermal Free Energies -840.689265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.0000 0.0023 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4596 -35.8829 -35.8759 -0.0031 0.0006 -0.0002

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