GENERAL INFO

Title: SbF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215871
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: SbF5
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3(BJ)
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 D3H NOp 12

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -739.321599045 Eh

JOB |

Energies

Energy Value Units
SCF Done: -739.321599045 Eh
Zero-point correction 0.011000 Eh
Thermal correction to Energy 0.018410 Eh
Thermal correction to Enthalpy 0.019354 Eh
Thermal correction to Gibbs Free Energy -0.020632 Eh
Sum of electronic and zero-point Energies -739.310599 Eh
Sum of electronic and thermal Energies -739.303189 Eh
Sum of electronic and thermal Enthalpies -739.302245 Eh
Sum of electronic and thermal Free Energies -739.342231 Eh

IR spectrum

Selected frequency:

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