GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_Cl V6-Cl_pbe1pbe_VDE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319098
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C12H18Cl2N2O21V6
Calculation type: Single point Structure
Method(s): UPBE1PBE

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 2

JOB |

Energies

Energy Value Units
SCF Done: -8739.97149618 Eh

Energy Value Units
HF -8739.9714962 Eh

Spin

S^2

S**2 before annihilation = 0.8398

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.0004 -0.0030 0.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-449.1150 -354.3895 -348.0312 0.7378 -10.0347 4.0264

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