GENERAL INFO

Title: //gas_molsimps Cr_32a_31//gas_molsimps/Cr_32a_31 VAC//gas_molsimps/Cr_32a_31/VAC HS//gas_molsimps/Cr_32a_31/VAC/HS forw Cr_32a_31_VAC_HS-f_3e-1gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195844
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H17CrN7
Calculation type: Single point Structure
Method(s): UTPSSh

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1355.99344205 Eh

Energy Value Units
HF -1355.9934421 Eh

Spin

S^2

S**2 before annihilation = 6.0248

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9638 0.7806 -0.6346 5.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5815 -76.2292 -138.0314 -3.3396 10.3850 6.3091

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