GENERAL INFO

Title: /Single-Points HBr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79385
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: HBr
Calculation type: Single point Structure
Method(s): B3LYP THF - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C*V NOp 4

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -2574.79416506 Eh

Energy Value Units
HF -2574.7941651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.0377 1.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9907 -19.9907 -15.6577 0.0000 0.0000 0.0000

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