GENERAL INFO

Title: /HFIP_mechanism sp_EDA_complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103305
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C17H20N3O4
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: -1125.25332642 Eh

Energy Value Units
HF -1125.2533264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.2943 1.0764 0.7609 20.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2406 -129.1421 -129.5188 -1.1880 -19.2636 -14.7685

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