GENERAL INFO

Title: co-pc-Im_+2_2_pcm_nbo_m6_pc2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286220
Program: Gaussian 16 EM64L-G16RevB.01
Author: Cooksy, Andrew
Formula: C35H20CoN10
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: -3275.26021013 Eh

Energy Value Units
HF -3275.2602101 Eh

Spin

S^2

S**2 before annihilation = 0.7758

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6343 0.0001 6.9603 7.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2421 -144.9227 -217.5250 0.0019 6.0920 0.0017

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