GENERAL INFO

Title: /HFIP_mechanism sp_3a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103294
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C11H11NO
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: -556.076329623 Eh

Energy Value Units
HF -556.0763296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6556 -1.7892 0.0897 4.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7083 -64.8146 -79.9984 -7.6588 -0.3729 2.6934

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