GENERAL INFO

Title: /lin/ox1 z_lin_t_34_1_100-001
Browse item: https://iochem.udg.edu:8443/browse/handle/100/2920
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: -1025.84715078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2081 -8.6609 -4.9854 19.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7322 -145.1434 -128.2821 -29.1626 -20.0821 6.5555

JOB |

Energies

Energy Value Units
SCF Done: -1025.84715078 Eh

Energy Value Units
HF -1025.8471508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2081 -8.6609 -4.9854 19.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7322 -145.1434 -128.2821 -29.1626 -20.0821 6.5555

Final Excitation Energies

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

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