GENERAL INFO

Title: /hydrides Co-hydride_1u
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215358
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C16H16CoN3O
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: 1 2

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: -1004.65126085 Eh
Zero-point correction 0.292470 Eh
Thermal correction to Energy 0.311087 Eh
Thermal correction to Enthalpy 0.312031 Eh
Thermal correction to Gibbs Free Energy 0.244312 Eh
Sum of electronic and zero-point Energies -1004.358791 Eh
Sum of electronic and thermal Energies -1004.340174 Eh
Sum of electronic and thermal Enthalpies -1004.339230 Eh
Sum of electronic and thermal Free Energies -1004.406949 Eh

Spin

S^2

S**2 before annihilation = 0.7639

IR spectrum

Selected frequency:

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