GENERAL INFO

Title: phf2b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: HF2P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -541.684319078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6513 1.7420 0.0000 1.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7921 -23.3350 -25.6859 -1.1510 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -541.684319078 Eh
Zero-point correction 0.014209 Eh
Thermal correction to Energy 0.017662 Eh
Thermal correction to Enthalpy 0.018606 Eh
Thermal correction to Gibbs Free Energy -0.011607 Eh
Sum of electronic and zero-point Energies -541.670110 Eh
Sum of electronic and thermal Energies -541.666657 Eh
Sum of electronic and thermal Enthalpies -541.665713 Eh
Sum of electronic and thermal Free Energies -541.695926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6513 1.7420 0.0000 1.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7921 -23.3350 -25.6859 -1.1510 0.0000 0.0000

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