GENERAL INFO

Title: /cyc/ox1 z_cyc_34_67_1_010-01x
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3307
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: -1024.64277848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.2329 6.6954 -0.0037 20.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9696 -142.5860 -127.1248 41.4870 0.0109 0.0177

JOB |

Energies

Energy Value Units
SCF Done: -1024.64277848 Eh

Energy Value Units
HF -1024.6427785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.2329 6.6954 -0.0037 20.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9697 -142.5860 -127.1248 41.4870 0.0109 0.0177

Final Excitation Energies

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

Report data Creative Commons License
This HTML file Creative Commons License