GENERAL INFO

Title: SP_Pd3OAc6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319762
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C12H18O12Pd3
Calculation type: Single point Structure
Method(s): RM06L

ATOM INFO

Atomic coordinates [Å]

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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1755.55069377 Eh

Energy Value Units
HF -1755.5506938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0958 0.3726 0.0254 0.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9625 -182.2334 -161.2715 0.1058 0.7236 0.1318

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