GENERAL INFO

Title: TS_p_NO2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319686
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C17H21N3O6Pd
Calculation type: Single point Structure
Method(s):

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: -1402.86038985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0607 -4.9588 -0.3137 14.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8836 -182.0696 -158.9582 5.2055 25.0750 -2.2379

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