GENERAL INFO

Title: /GeomOpt_PBEPBE M8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200004
Program: Gaussian 16 ES64L-G16RevB.01
Author: Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula: C28H38Cl2N2O3Ru
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UAHF
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -2438.01956992 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2438.01956992 Eh
Zero-point correction 0.588051 Eh
Thermal correction to Energy 0.628650 Eh
Thermal correction to Enthalpy 0.629595 Eh
Thermal correction to Gibbs Free Energy 0.516421 Eh
Sum of electronic and zero-point Energies -2437.431519 Eh
Sum of electronic and thermal Energies -2437.390919 Eh
Sum of electronic and thermal Enthalpies -2437.389975 Eh
Sum of electronic and thermal Free Energies -2437.503149 Eh

IR spectrum

Selected frequency:

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