GENERAL INFO

Title: tCo-Cl_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd=dioxane
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320132
Program: Gaussian 16 ES64L-G16RevB.01
Author: Pearce, Harrison
Formula: C11H8ClN3O2
Calculation type: Single point Structure
Method(s): RB3LYP TD-FC

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies


Energy Value Units
HF -1199.0389362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0209 4.5352 0.0002 4.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8975 -99.4433 -104.6081 -20.5834 -0.0010 0.0004

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1199.08931430 Eh

Energy Value Units
HF -1199.0893143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3914 5.2003 0.0002 5.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6619 -102.1270 -106.4831 -22.8991 -0.0011 0.0004

Final Excitation Energies

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

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