GENERAL INFO

Title: /lin/ox2 s_lin_t_77_2_101-011
Browse item: https://iochem.udg.edu:8443/browse/handle/100/2712
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: -1024.63290865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5438 8.8654 7.8833 12.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8983 -126.3577 -124.6725 28.3934 4.6905 -3.4668

JOB |

Energies

Energy Value Units
SCF Done: -1024.63290865 Eh

Energy Value Units
HF -1024.6329087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5438 8.8654 7.8833 12.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8983 -126.3577 -124.6725 28.3934 4.6905 -3.4668

Final Excitation Energies

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

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