GENERAL INFO

Title: SP_TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319766
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: -1430.84765645 Eh

Energy Value Units
HF -1430.8476564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8526 2.4745 4.3884 11.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3687 -181.6803 -182.9748 -13.4601 0.1597 -4.7310

Report data Creative Commons License
This HTML file Creative Commons License