GENERAL INFO

Title: /side_reactions sp_I6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103301
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C3F6O
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: -788.940914653 Eh

Energy Value Units
HF -788.9409147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.5790 -0.0003 0.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0927 -56.5771 -51.5624 -0.0007 0.0473 0.0002

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