GENERAL INFO

Title: /cyc/ox1 z_cyc_34_76_1_001-01x
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3329
Program: Gaussian 16 ES64L-G16RevA.03
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: -1024.63101326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0869 -29.5433 0.0019 29.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5740 -112.7338 -126.9121 -4.6473 -0.0040 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1024.63101326 Eh

Energy Value Units
HF -1024.6310133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0869 -29.5433 0.0019 29.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5740 -112.7338 -126.9121 -4.6473 -0.0040 -0.0012

Final Excitation Energies

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

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