GENERAL INFO

Title: TS-CO2RR
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199512
Program: Gaussian 16 ES64L-G16RevC.01
Author: Solé-Daura, Albert
Formula: C21H24N2O2Rh
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -1183.87453906 Eh

Spin

S^2

S**2 before annihilation = 0.7701

JOB |

Energies

Energy Value Units
SCF Done: -1183.87453906 Eh
Zero-point correction 0.404283 Eh
Thermal correction to Energy 0.431023 Eh
Thermal correction to Enthalpy 0.431967 Eh
Thermal correction to Gibbs Free Energy 0.346631 Eh
Sum of electronic and zero-point Energies -1183.470256 Eh
Sum of electronic and thermal Energies -1183.443516 Eh
Sum of electronic and thermal Enthalpies -1183.442572 Eh
Sum of electronic and thermal Free Energies -1183.527908 Eh

Spin

S^2

S**2 before annihilation = 0.7701

IR spectrum

Selected frequency:

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