GENERAL INFO

Title: /pre-catalysts cat-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215368
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C19H21CoN3O4
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 4

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -1347.90778363 Eh
Zero-point correction 0.375042 Eh
Thermal correction to Energy 0.403039 Eh
Thermal correction to Enthalpy 0.403983 Eh
Thermal correction to Gibbs Free Energy 0.312083 Eh
Sum of electronic and zero-point Energies -1347.532742 Eh
Sum of electronic and thermal Energies -1347.504744 Eh
Sum of electronic and thermal Enthalpies -1347.503800 Eh
Sum of electronic and thermal Free Energies -1347.595701 Eh

Spin

S^2

S**2 before annihilation = 3.7607

IR spectrum

Selected frequency:

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