GENERAL INFO

Title: /side_reactions sp_I3a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103300
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C3HF6O
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 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: -789.286834136 Eh

Energy Value Units
HF -789.2868341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0177 5.4204 -0.0152 5.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8591 -38.4191 -49.1712 -4.7110 0.0079 -0.0109

Report data Creative Commons License
This HTML file Creative Commons License