GENERAL INFO

Title: RhI-HCp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199514
Program: Gaussian 16 ES64L-G16RevC.01
Author: Solé-Daura, Albert
Formula: C20H24N2Rh
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -995.280038639 Eh

JOB |

Energies

Energy Value Units
SCF Done: -995.280038639 Eh
Zero-point correction 0.399972 Eh
Thermal correction to Energy 0.422843 Eh
Thermal correction to Enthalpy 0.423788 Eh
Thermal correction to Gibbs Free Energy 0.348278 Eh
Sum of electronic and zero-point Energies -994.880067 Eh
Sum of electronic and thermal Energies -994.857195 Eh
Sum of electronic and thermal Enthalpies -994.856251 Eh
Sum of electronic and thermal Free Energies -994.931761 Eh

IR spectrum

Selected frequency:

Report data Creative Commons License
This HTML file Creative Commons License