GENERAL INFO

Title: pd_picyne_3_pph3_ts_2_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271219
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C84H51PPd
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2

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: -3701.07877692 Eh

Energy Value Units
HF -3701.0787769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8212 3.8573 2.9156 5.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-443.4550 -445.0216 -497.6102 5.7577 4.0702 -10.4167

Report data Creative Commons License
This HTML file Creative Commons License