GENERAL INFO

Title: /lin/ox2 z_lin_t_44_2_001-111
Browse item: https://iochem.udg.edu:8443/browse/handle/100/2797
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: -1024.60781101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.9379 -0.1702 8.8499 24.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4271 -123.9606 -125.1575 30.1101 -14.7328 -23.1764

JOB |

Energies

Energy Value Units
SCF Done: -1024.60781101 Eh

Energy Value Units
HF -1024.607811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.9379 -0.1702 8.8499 24.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4271 -123.9606 -125.1575 30.1101 -14.7328 -23.1764

Final Excitation Energies

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

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