GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_OH V6-OH_m06_VDE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319121
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C10H18O21V6
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: -7636.26668690 Eh

Energy Value Units
HF -7636.2666869 Eh

Spin

S^2

S**2 before annihilation = 0.7666

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2745 0.8027 -0.5127 6.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9135 -324.2501 -320.1749 -1.1598 6.3662 -1.2364

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