GENERAL INFO

Title: /SP_PBEPBE_GD3MBJ_C6H6 pyridine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312028
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C5H5N
Calculation type: Single point Structure
Method(s): RPBEPBE - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UAHF
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -248.088944395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9277 -1.8204 0.3436 2.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3918 -24.6710 -30.0604 -11.5785 3.6751 1.0026

JOB |

Energies



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