GENERAL INFO

Title: /lin/ox3 d_lin_t_77_3_111-111
Browse item: https://iochem.udg.edu:443/browse/handle/100/2630
Program: Gaussian 16 ES64L-G16RevA.03
Author: Blancafort, Lluís
Formula: C16H6N2O4
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: -1023.34812826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0011 4.5331 4.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0287 -158.8760 -128.6277 10.2420 -0.0058 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1023.34812826 Eh

Energy Value Units
HF -1023.3481283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0011 4.5331 4.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0287 -158.8760 -128.6277 10.2420 -0.0058 0.0021

Final Excitation Energies

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

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