GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad_isomer V6-Ad_m06_VDE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319881
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C34H48N2O25V6
Calculation type: Single point Structure
Method(s): UM062X

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 2

JOB |

Energies

Energy Value Units
SCF Done: -8979.39557526 Eh

Energy Value Units
HF -8979.3955753 Eh

Spin

S^2

S**2 before annihilation = 0.7634

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0468 0.6664 1.2456 1.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-554.2134 -505.6679 -497.0790 34.8722 2.1696 -1.8311

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