GENERAL INFO

Title: 000139636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 F 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -541.279210247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.6294 -0.6604 2.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2788 -22.1648 -22.5167 0.0000 0.0000 1.2485

JOB |

Energies

Energy Value Units
SCF Done: -541.279203480 Eh
Zero-point correction 0.012393 Eh
Thermal correction to Energy 0.016059 Eh
Thermal correction to Enthalpy 0.017003 Eh
Thermal correction to Gibbs Free Energy -0.013749 Eh
Sum of electronic and zero-point Energies -541.266810 Eh
Sum of electronic and thermal Energies -541.263145 Eh
Sum of electronic and thermal Enthalpies -541.262201 Eh
Sum of electronic and thermal Free Energies -541.292952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7744 2.5982 0.0000 2.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4597 -23.1193 -27.2788 -1.0455 0.0000 0.0000

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