GENERAL INFO

Title: /PBEPBE_GD3MBJ_SMDwater_def2_QZVP M6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319844
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: H38O19Ti
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: -2300.64268757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3265 0.6218 -2.5775 2.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
10.0029 9.1086 -78.2678 -2.4474 -6.8245 7.5353

Report data Creative Commons License
This HTML file Creative Commons License