GENERAL INFO

Title: /Single-Points PhCl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79405
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C6H5Cl
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 CS NOp 2

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: -691.996431822 Eh

Energy Value Units
HF -691.9964318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.3507 0.0000 2.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4537 -45.9593 -51.4775 0.0002 -0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License