GENERAL INFO

Title: /lin/ox3 z_lin_t_27_3_111-111
Browse item: https://iochem.udg.edu:443/browse/handle/100/2626
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: -1023.32650600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9514 -1.6355 1.2478 5.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7227 -133.3549 -120.4576 39.5486 0.9432 -1.1301

JOB |

Energies

Energy Value Units
SCF Done: -1023.32650600 Eh

Energy Value Units
HF -1023.326506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9515 -1.6355 1.2478 5.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7227 -133.3549 -120.4576 39.5487 0.9432 -1.1301

Final Excitation Energies

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

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