GENERAL INFO

Title: Re-4_S1exc_UVVis_frequencies
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331647
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C32H35N3O
Calculation type: Single point Structure
Method(s): UwB97XD TD-FC - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 1

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

JOB |

Energies

Energy Value Units
SCF Done: -1479.23008676 Eh
Zero-point correction 0.608976 Eh
Thermal correction to Energy 0.638413 Eh
Thermal correction to Enthalpy 0.639357 Eh
Thermal correction to Gibbs Free Energy 0.545751 Eh
Sum of electronic and zero-point Energies -1478.477644 Eh
Sum of electronic and thermal Energies -1478.448207 Eh
Sum of electronic and thermal Enthalpies -1478.447263 Eh
Sum of electronic and thermal Free Energies -1478.540869 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Final Excitation Energies

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

Report data Creative Commons License
This HTML file Creative Commons License