GENERAL INFO

Title: /GeomOpt_PBEPBE M33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199979
Program: Gaussian 16 ES64L-G16RevB.01
Author: Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula: C26H35Cl2NRu
Calculation type: Single point Structure
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -2079.91535337 Eh
Zero-point correction 0.525264 Eh
Thermal correction to Energy 0.557707 Eh
Thermal correction to Enthalpy 0.558651 Eh
Thermal correction to Gibbs Free Energy 0.463783 Eh
Sum of electronic and zero-point Energies -2079.390089 Eh
Sum of electronic and thermal Energies -2079.357647 Eh
Sum of electronic and thermal Enthalpies -2079.356702 Eh
Sum of electronic and thermal Free Energies -2079.451570 Eh

IR spectrum

Selected frequency:

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