GENERAL INFO

Title: /PBEPBE_GD3MBJ_SMDwater_def2_QZVP M21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319829
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C10H12N2O8Zr
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: -1146.33656201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3173 -6.6739 -0.7035 6.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1490 -120.3002 -218.8915 -18.4431 -17.3048 7.8411

Report data Creative Commons License
This HTML file Creative Commons License