GENERAL INFO

Title: /lin/ox0 s_lin_c_27_0_000-000
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3149
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: -1027.14858407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7193 -4.1556 2.4972 6.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3032 -99.1642 -132.0067 10.9223 -7.5707 -3.9421

JOB |

Energies

Energy Value Units
SCF Done: -1027.14858407 Eh

Energy Value Units
HF -1027.1485841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7193 -4.1556 2.4972 6.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3032 -99.1642 -132.0067 10.9223 -7.5707 -3.9421

Final Excitation Energies

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

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