GENERAL INFO

Title: pd_picyne_3_pph3_ts_3_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271233
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: -3701.12237931 Eh

Energy Value Units
HF -3701.1223793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6245 -4.5119 0.8518 6.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-457.3075 -462.1276 -470.0169 -9.4337 -9.7262 -30.8623

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