GENERAL INFO

Title: ESfreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320169
Program: Gaussian 16 AM64L-G16RevC.01
Author: von Wolff, Niklas
Formula: C24H42NOP2Rh
Calculation type: Single point Structure
Method(s): RM06L TD-FC - Grimme-D3
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 SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -1862.19147944 Eh
Zero-point correction 0.612633 Eh
Thermal correction to Energy 0.648447 Eh
Thermal correction to Enthalpy 0.649391 Eh
Thermal correction to Gibbs Free Energy 0.550030 Eh
Sum of electronic and zero-point Energies -1861.491957 Eh
Sum of electronic and thermal Energies -1861.456143 Eh
Sum of electronic and thermal Enthalpies -1861.455199 Eh
Sum of electronic and thermal Free Energies -1861.554561 Eh

IR spectrum

Selected frequency:

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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