GENERAL INFO

Title: /HFIP_mechanism sp_I1a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103286
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C5H4N2O2
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 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: -452.999582754 Eh

Energy Value Units
HF -452.9995828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3274 -0.0001 0.0004 2.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1590 -44.1313 -51.1343 -0.0006 0.0007 0.0064

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