GENERAL INFO

Title: /cyc/ox1 s_cyc_34_67_1_000-11x
Browse item: https://iochem.udg.edu:443/browse/handle/100/3238
Program: Gaussian 16 ES64L-G16RevC.01
Author: Blancafort, Lluís
Formula: C16H8N2O4
Calculation type: Geometry optimization Minimum
Method(s): RCAM-B3LYP TD-FC

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1024.65162245 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1024.65162245 Eh

Energy Value Units
HF -1024.6516224 Eh

Final Excitation Energies

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

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