GENERAL INFO

Title: /PBEPBE_GD3MBJ_SMDwater_def2_QZVP M7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319843
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: H38O19Zr
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: -1498.43183340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3611 1.7288 0.0719 2.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
4.9783 -12.6242 -107.4270 -11.0324 10.0001 9.5855

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