GENERAL INFO

Title: /lin/ox1 d_lin_c_27_1_001-100
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3125
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: -1025.87067985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8310 -7.2829 1.1857 7.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9507 -112.7066 -127.6947 -12.1943 0.8180 -3.4673

JOB |

Energies

Energy Value Units
SCF Done: -1025.87067985 Eh

Energy Value Units
HF -1025.8706798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8308 -7.2829 1.1857 7.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9507 -112.7067 -127.6947 -12.1943 0.8180 -3.4673

Final Excitation Energies

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

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