GENERAL INFO

Title: c3ab-co3a-scan
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320619
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C13H14ClNO6RhNa
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -1742.78638211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7472 -2.0388 4.2110 4.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8223 -147.2153 -145.9888 8.5625 -14.4974 -5.7772

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