GENERAL INFO

Title: /Fukui_indices_ py-CO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330587
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C6H5NO
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å] (optimized)

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 DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -361.506139639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2407 1.2957 -0.0011 5.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6624 -43.0485 -46.8872 4.4627 0.0057 -0.0022

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