GENERAL INFO

Title: SP_TS_m_CN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319668
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C18H21N3O4Pd
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: -1291.99810776 Eh

Energy Value Units
HF -1291.9981078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9842 -1.9637 2.1896 10.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0681 -199.9569 -162.3043 33.7173 16.5369 -8.2766

Report data Creative Commons License
This HTML file Creative Commons License