GENERAL INFO

Title: /Fukui_indices_ py-CF3meta
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330606
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C6H4F3N
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -585.178528930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2262 3.0945 -0.0787 3.8129

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8313 -52.9065 -57.8668 -8.6571 -0.1752 0.0210

Report data Creative Commons License
This HTML file Creative Commons License