GENERAL INFO

Title: /Gaussian RuBPY
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/217040
Program: Gaussian 16 ES64L-G16RevB.01
Author: von Wolff, Niklas
Formula: C30H24N6Ru
Calculation type: Geometry optimization Minimum
Method(s): RM06L - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1579.79753405 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1579.79753405 Eh
Zero-point correction 0.483868 Eh
Thermal correction to Energy 0.512434 Eh
Thermal correction to Enthalpy 0.513378 Eh
Thermal correction to Gibbs Free Energy 0.424833 Eh
Sum of electronic and zero-point Energies -1579.313666 Eh
Sum of electronic and thermal Energies -1579.285100 Eh
Sum of electronic and thermal Enthalpies -1579.284156 Eh
Sum of electronic and thermal Free Energies -1579.372701 Eh

IR spectrum

Selected frequency:

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