GENERAL INFO

Title: /HFIP_mechanism sp_ts_I1a_protonation
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103274
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C16H16N3O3
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: -1009.48612359 Eh

Energy Value Units
HF -1009.4861236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2084 -5.1908 1.7275 9.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5225 -109.0684 -112.1275 -12.5726 -20.6867 -12.2187

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