GENERAL INFO

Title: SP_Int4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319806
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C17H23NO6Pd
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: -1296.10298201 Eh

Energy Value Units
HF -1296.102982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0888 1.0093 6.7748 7.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3181 -155.5879 -153.4018 22.8541 -2.4412 -6.1663

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