GENERAL INFO

Title: SP_Int8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319759
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C23H26N2O4Pd
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: -1430.85150213 Eh

Energy Value Units
HF -1430.8515021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5839 1.9183 4.8663 12.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4914 -167.7199 -186.6524 -11.1841 1.9827 -4.1895

Report data Creative Commons License
This HTML file Creative Commons License