GENERAL INFO

Title: C46
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200590
Program: Gaussian 16 ES64L-G16RevC.01
Author: von Wolff, Niklas
Formula: C41H47BN2P2Ru
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: 0 1

Full point group
Full point group C1 NOp 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: -2501.18748098 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2501.18748098 Eh
Zero-point correction 0.777506 Eh
Thermal correction to Energy 0.822920 Eh
Thermal correction to Enthalpy 0.823864 Eh
Thermal correction to Gibbs Free Energy 0.695645 Eh
Sum of electronic and zero-point Energies -2500.409975 Eh
Sum of electronic and thermal Energies -2500.364561 Eh
Sum of electronic and thermal Enthalpies -2500.363617 Eh
Sum of electronic and thermal Free Energies -2500.491836 Eh

IR spectrum

Selected frequency:

Report data Creative Commons License
This HTML file Creative Commons License