GENERAL INFO

Title: HF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342807
Program: Gaussian 09 AM64L-G09RevB.01
Author: Garrido Barros, Pablo
Formula: HF
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -100.480064759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5595 0.0000 0.0000 2.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.2922 -5.8398 -5.8398 1.1864 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -100.480064759 Eh
Zero-point correction 0.008401 Eh
Thermal correction to Energy 0.010761 Eh
Thermal correction to Enthalpy 0.011705 Eh
Thermal correction to Gibbs Free Energy -0.008075 Eh
Sum of electronic and zero-point Energies -100.471664 Eh
Sum of electronic and thermal Energies -100.469304 Eh
Sum of electronic and thermal Enthalpies -100.468359 Eh
Sum of electronic and thermal Free Energies -100.488140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5595 0.0000 0.0000 2.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.2922 -5.8398 -5.8398 1.1864 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License