GENERAL INFO

Title: Cz_radical_m06
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114301
Program: Gaussian 16 AM64L-G16RevA.03
Author: Li, Yingzi
Formula: C44H24ClN5
Calculation type: Single point Structure
Method(s): UM06

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 2

JOB |

Energies

Energy Value Units
SCF Done: -2424.49178218 Eh

Energy Value Units
HF -2424.4917822 Eh

Spin

S^2

S**2 before annihilation = 0.7669

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.9022 0.0000 3.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.0518 -316.5857 -280.9861 -0.0000 25.7206 -0.0000

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