GENERAL INFO

Title: /lin/ox0 s_lin_t_77_0_000-000
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3159
Program: Gaussian 16 ES64L-G16RevA.03
Author: Blancafort, Lluís
Formula: C16H12N2O4
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: -1027.14410419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.4145 1.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6920 -103.7391 -125.8547 -18.7357 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1027.14410419 Eh

Energy Value Units
HF -1027.1441042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.4145 1.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6919 -103.7391 -125.8547 -18.7357 -0.0001 0.0001

Final Excitation Energies

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

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