GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad V6-Ad_VDE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319109
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C34H48N2O25V6
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: -8981.59530090 Eh

Energy Value Units
HF -8981.5953009 Eh

Spin

S^2

S**2 before annihilation = 0.7638

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0009 0.0006 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-610.1684 -504.2717 -501.4898 -40.0274 46.5527 6.8801

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