GENERAL INFO

Title: PF₆-
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/54341
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: F6P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group OH NOp 48

JOB |

Energies

Energy Value Units
SCF Done: -940.721132902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1588 -48.1588 -48.1588 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -940.721132902 Eh
Zero-point correction 0.018644 Eh
Thermal correction to Energy 0.024980 Eh
Thermal correction to Enthalpy 0.025924 Eh
Thermal correction to Gibbs Free Energy -0.008773 Eh
Sum of electronic and zero-point Energies -940.702489 Eh
Sum of electronic and thermal Energies -940.696153 Eh
Sum of electronic and thermal Enthalpies -940.695209 Eh
Sum of electronic and thermal Free Energies -940.729906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1588 -48.1588 -48.1588 0.0000 -0.0000 0.0000

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