GENERAL INFO

Title: SP_TS7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319769
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C23H27NO6Pd
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: -1527.19951905 Eh

Energy Value Units
HF -1527.199519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4919 2.3567 2.3173 5.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0363 -152.8309 -190.4039 3.4103 -10.5010 -6.2670

Report data Creative Commons License
This HTML file Creative Commons License