GENERAL INFO

Title: /side_reactions sp_ts_methanol_protonation
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103273
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C12H16NO2
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: -672.264928431 Eh

Energy Value Units
HF -672.2649284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8492 -4.6608 2.5376 5.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9936 -73.1305 -79.4565 -9.5932 4.0098 8.5482

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