GENERAL INFO

Title: /CAM-B3LYP_absoption_spectra Subporphyrazine_(SubPz)_TD-CAM-B3LYP_cc-pvtz
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5145
Program: Gaussian 16 ES64L-G16RevA.03
Author: Escayola, Silvia
Formula: C12H6BClN6
Calculation type: Single point Structure
Method(s): RCAM-B3LYP TD-FC

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C3V NOp 6

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1274.44799590 Eh

Energy Value Units
HF -1274.4479959 Eh

Final Excitation Energies

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

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