GENERAL INFO

Title: /PBEPBE_GD3MBJ_SMDwater_def2_QZVP M18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319832
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C10H12N2O8Ti
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: -1948.58795262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3679 0.3978 -7.8839 13.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1328 -153.5248 -221.8857 59.6049 4.1879 -38.5399

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