GENERAL INFO

Title: /GeomOpt_OLYP_SMDbenzene A37
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314914
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C16H12Cl2F4N2Ru
Calculation type: Geometry optimization Minimum
Method(s): ROLYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -1249.32738142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4667 7.7725 -2.7383 8.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3133 -171.5646 -179.5659 1.4648 10.0795 -16.3463

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