GENERAL INFO

Title: SP_Int10_6-members
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319951
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C16H15NO4Pd
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: -1102.64222303 Eh

Energy Value Units
HF -1102.642223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3545 0.2023 -1.2425 8.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3523 -136.9646 -124.2474 -3.2730 -6.2692 -1.7071

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