GENERAL INFO

Title: pdph32_water
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67036
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C36H30P2Pd
Calculation type: Single point Structure
Method(s): - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2201.03341708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0462 1.6391 -0.2532 1.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3127 -223.5553 -226.1647 2.2985 -8.4532 -0.8692

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