GENERAL INFO

Title: /PBEPBE_GD3MBJ_SMDwater_def2_QZVP M12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319838
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C16H24N4O8Zr
Calculation type: Single point Structure
Method(s): RPBEPBE - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 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: -1491.42555814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0081 -8.0107 -30.5116 31.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9683 -205.5189 -494.3748 6.7496 12.5562 -5.4427

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