GENERAL INFO

Title: /lin/ox2 s_lin_t_44_2_110-101
Browse item: https://iochem.udg.edu:443/browse/handle/100/2748
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: -1024.61242073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1966 -1.1076 2.3128 4.0981

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5766 -119.0190 -124.8899 -12.9800 -6.7090 -5.0037

JOB |

Energies

Energy Value Units
SCF Done: -1024.61242073 Eh

Energy Value Units
HF -1024.6124207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1966 -1.1076 2.3128 4.0981

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5765 -119.0190 -124.8899 -12.9800 -6.7090 -5.0037

Final Excitation Energies

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

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