GENERAL INFO

Title: /lin/ox1 s_lin_t_27_1_110-000
Browse item: https://iochem.udg.edu:8443/browse/handle/100/2899
Program: Gaussian 16 ES64L-G16RevA.03
Author: Blancafort, Lluís
Formula: C16H10N2O4
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: -1025.88212922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9626 2.7888 1.5875 4.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1744 -99.0650 -127.6897 12.0006 3.0951 -1.5308

JOB |

Energies

Energy Value Units
SCF Done: -1025.88212922 Eh

Energy Value Units
HF -1025.8821292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9625 2.7888 1.5875 4.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1743 -99.0650 -127.6897 12.0006 3.0951 -1.5308

Final Excitation Energies

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

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