GENERAL INFO

Title: /Fukui_indices_ py-CF3-CF3b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330609
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C7H3F6N
Calculation type: Single point Structure
Method(s): UwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 2

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: -922.212111695 Eh

Energy Value Units
HF -922.2121117 Eh

Spin

S^2

S**2 before annihilation = 0.7657

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 3.0838 -0.0000 3.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6379 -83.1611 -82.9706 0.0002 -0.1100 0.0001

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