GENERAL INFO

Title: /3H2O/3Agua-solo/water CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495982
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H6BF3O3
Calculation type: Single point Structure
Method(s): B3LYP - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 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: -554.140947702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3771 -0.8515 0.0516 7.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1718 -17.3580 -40.8755 4.2870 0.6516 -0.5695

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