GENERAL INFO

Title: /lin/ox3 z_lin_t_24_3_111-111
Browse item: https://iochem.udg.edu:443/browse/handle/100/2625
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: -1023.33717859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8296 -0.5923 0.3606 1.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8129 -127.6197 -119.9476 31.9936 -0.4667 -0.7794

JOB |

Energies

Energy Value Units
SCF Done: -1023.33717859 Eh

Energy Value Units
HF -1023.3371786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8296 -0.5923 0.3606 1.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8129 -127.6197 -119.9476 31.9936 -0.4667 -0.7794

Final Excitation Energies

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

Report data Creative Commons License
This HTML file Creative Commons License