GENERAL INFO

Title: SP_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319764
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C17H22N2O4Pd
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: -1199.72418234 Eh

Energy Value Units
HF -1199.7241823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7685 2.0814 -0.5892 10.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3530 -151.4600 -145.9442 -30.1947 4.9881 -2.5723

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