GENERAL INFO

Title: /PBEPBE_GD3MBJ_SMDwater_def2_QZVP M8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319842
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: H38HfO19
Calculation type: Single point Structure
Method(s): RPBEPBE - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 4 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1500.11839356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1447 -0.1805 8.2041 8.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.6630 -20.7451 -60.4309 11.9168 4.1321 26.0938

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