GENERAL INFO

Title: co-pc_+2_2_pcm_nbo_m6_pc2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286224
Program: Gaussian 16 EM64L-G16RevB.01
Author: Cooksy, Andrew
Formula: C32H16CoN8
Calculation type: Single point Structure
Method(s): UM06

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 2

JOB |

Energies

Energy Value Units
SCF Done: -3049.07024742 Eh

Energy Value Units
HF -3049.0702474 Eh

Spin

S^2

S**2 before annihilation = 0.7629

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 -0.0119 0.0141 0.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4140 -83.3642 -233.3568 0.0119 -0.0030 0.0068

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