GENERAL INFO

Title: /lin/ox2 d_lin_c_34_2_111-100
Browse item: https://iochem.udg.edu:8443/browse/handle/100/2890
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: -1024.60396862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9627 -3.3862 -0.2015 13.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5929 -133.7381 -123.1040 5.0112 -15.0012 -9.0547

JOB |

Energies

Energy Value Units
SCF Done: -1024.60396862 Eh

Energy Value Units
HF -1024.6039686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9626 -3.3862 -0.2015 13.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5928 -133.7382 -123.1040 5.0112 -15.0012 -9.0546

Final Excitation Energies

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

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