GENERAL INFO

Title: pd_picyne_3_pph3_ts_1_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271222
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: -3700.99560245 Eh

Energy Value Units
HF -3700.9956025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8620 -4.3410 0.2625 4.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-430.6992 -450.2609 -491.7210 3.5770 -2.5025 7.0060

Report data Creative Commons License
This HTML file Creative Commons License