GENERAL INFO

Title: /HFIP_mechanism sp_I1b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103284
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C11H12NO
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: -556.479389714 Eh

Energy Value Units
HF -556.4793897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8449 1.9283 -0.2029 6.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0523 -44.5085 -74.2259 -2.9838 -1.3933 2.8571

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