GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/Other V6_4c_VDE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319092
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C14H20N2O25V6
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 2

JOB |

Energies

Energy Value Units
SCF Done: -8202.14615747 Eh

Energy Value Units
HF -8202.1461575 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -0.0001 0.0003 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-557.8205 -367.9328 -363.1954 26.4797 -2.1892 -0.9765

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