GENERAL INFO

Title: /side_reactions sp_I5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103303
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C3H2F6O2
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 C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -865.440416562 Eh

Energy Value Units
HF -865.4404166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 3.0031 0.0014 3.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5817 -52.9874 -61.3928 -0.0002 -3.7241 0.0021

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