GENERAL INFO

Title: /lin/ox2 z_lin_t_22_2_100-111
Browse item: https://iochem.udg.edu:443/browse/handle/100/2753
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: -1024.58218333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-38.8389 7.9605 0.0115 39.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1528 -114.8891 -124.8454 -7.2528 -0.0387 0.0343

JOB |

Energies

Energy Value Units
SCF Done: -1024.58218333 Eh

Energy Value Units
HF -1024.5821833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-38.8389 7.9605 0.0115 39.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1528 -114.8891 -124.8454 -7.2528 -0.0387 0.0343

Final Excitation Energies

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

Report data Creative Commons License
This HTML file Creative Commons License