GENERAL INFO

Title: //gas_molsimps Co_3a1_13//gas_molsimps/Co_3a1_13 VAC//gas_molsimps/Co_3a1_13/VAC HS//gas_molsimps/Co_3a1_13/VAC/HS forw Co_3a1_13_VAC_HS-f_3e-1gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195940
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H20CoN6O3
Calculation type: Single point Structure
Method(s): UTPSSh

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1854.66605269 Eh

Energy Value Units
HF -1854.6660527 Eh

Spin

S^2

S**2 before annihilation = 3.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5176 2.2372 -6.2413 6.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1231 -185.6407 -266.1509 -4.2128 9.0669 14.5414

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