GENERAL INFO

Title: //gas_molsimps Cr_3a1_4_//gas_molsimps/Cr_3a1_4_ VAC//gas_molsimps/Cr_3a1_4_/VAC HS//gas_molsimps/Cr_3a1_4_/VAC/HS forw Cr_3a1_4_VAC_HS-continue-f_3e-1gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195799
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C33H25CrN5
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: -1632.44652765 Eh

Energy Value Units
HF -1632.4465277 Eh

Spin

S^2

S**2 before annihilation = 6.0244

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1295 1.2556 1.8806 2.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9205 -111.2175 -159.3888 0.9854 -3.1794 -2.3029

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