GENERAL INFO

Title: /Fukui_indices_ py-COMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330585
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C7H7NO
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: -400.819689158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8981 6.7333 0.0486 7.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5350 -53.0998 -52.9484 8.5991 0.1746 -0.1752

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