GENERAL INFO

Title: /lin/ox2 d_lin_c_44_2_111-100
Browse item: https://iochem.udg.edu:8443/browse/handle/100/2815
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: -1024.58706162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7397 5.3921 -4.0416 9.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0614 -120.8518 -123.9258 -27.2598 -6.0884 13.2955

JOB |

Energies

Energy Value Units
SCF Done: -1024.58706162 Eh

Energy Value Units
HF -1024.5870616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7397 5.3921 -4.0416 9.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0613 -120.8518 -123.9258 -27.2598 -6.0884 13.2955

Final Excitation Energies

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

Report data Creative Commons License
This HTML file Creative Commons License