GENERAL INFO

Title: /models_type1/ligands H2O_sv-p
Browse item: https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mariusz, Radon
Formula: H2O
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C2V NOp 4

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -76.4763870319 Eh

Energy Value Units
HF -76.476387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.5241 2.5241

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.6633 -4.1685 -6.2901 0.0000 0.0000 0.0000

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