GENERAL INFO

Title: /lin/ox2 s_lin_c_23_2_101-110
Browse item: https://iochem.udg.edu:8443/browse/handle/100/2724
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: -1024.62453852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4661 0.4296 0.0017 6.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3805 -140.7521 -124.7273 -17.0248 -0.0090 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1024.62453852 Eh

Energy Value Units
HF -1024.6245385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4661 0.4296 0.0017 6.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3806 -140.7521 -124.7273 -17.0247 -0.0090 0.0011

Final Excitation Energies

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

Report data Creative Commons License
This HTML file Creative Commons License