GENERAL INFO

Title: /HFIP_mechanism sp_1a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103285
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C11H13NO
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: -557.287984187 Eh

Energy Value Units
HF -557.2879842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3356 0.5770 0.3815 3.4066

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4441 -67.0970 -79.2653 -5.3672 -1.3761 -3.1776

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