GENERAL INFO

Title: /HFIP_mechanism sp_I8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103299
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C5H5N2O2
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: -453.441292854 Eh

Energy Value Units
HF -453.4412929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8326 0.0000 -0.0009 12.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6116 -36.8247 -49.2132 0.0000 -0.0022 0.0116

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