GENERAL INFO

Title: /lin/ox2 d_lin_t_24_2_001-111
Browse item: https://iochem.udg.edu:8443/browse/handle/100/2652
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: -1024.65188870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2471 7.6193 -0.3711 7.7296

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5893 -130.0997 -124.5306 19.2520 -1.2004 -1.5179

JOB |

Energies

Energy Value Units
SCF Done: -1024.65188870 Eh

Energy Value Units
HF -1024.6518887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2471 7.6193 -0.3711 7.7296

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5894 -130.0997 -124.5306 19.2520 -1.2004 -1.5179

Final Excitation Energies

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

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