GENERAL INFO

Title: /lin/ox2 z_lin_c_22_2_001-111
Browse item: https://iochem.udg.edu:443/browse/handle/100/2755
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: -1024.62316075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.2022 -5.7426 0.0027 23.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.8182 -116.1963 -124.6553 -23.0951 0.0116 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1024.62316075 Eh

Energy Value Units
HF -1024.6231608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.2022 -5.7426 0.0027 23.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.8181 -116.1963 -124.6553 -23.0951 0.0116 -0.0006

Final Excitation Energies

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

Report data Creative Commons License
This HTML file Creative Commons License