GENERAL INFO

Title: ts_3_path_a_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312109
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C58H49NO2P2RhS
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent o-DiChloroBenzene
Eps= 9.994900
Eps(inf)= 2.407152

JOB |

Energies

Energy Value Units
SCF Done: -3637.01725420 Eh

Energy Value Units
HF -3637.0172542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0786 -3.4378 2.8829 4.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.4491 -358.5476 -354.7790 -22.5459 -8.9359 5.9065

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