GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_CH3 V6-CH3_pbe1pbe_VDE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319082
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C10H18O19V6
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: -7483.87399236 Eh

Energy Value Units
HF -7483.8739924 Eh

Spin

S^2

S**2 before annihilation = 0.8402

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -0.0011 0.0014 0.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.1284 -301.8895 -301.8930 -0.0041 0.0008 0.0010

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