GENERAL INFO

Title: /Gaussian_data_GGA H2WO4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68849
Program: Gaussian 16 AM64L-G16RevA.03
Author: Benzidi, Hind
Formula: H2O4W
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -369.750111918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 3.4986 0.0041 3.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.9490 -51.7822 -53.7798 -0.0002 0.0067 0.0053

Report data Creative Commons License
This HTML file Creative Commons License