GENERAL INFO

Title: 01_XI_aq_spe
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6268
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas, Albert
Formula: C51H49NO5P2RhS
Calculation type: Single point Structure
Method(s): RM06L - 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: -3595.43607692 Eh

Energy Value Units
HF -3595.4360769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2386 2.3211 0.7689 2.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.6628 -315.9444 -340.9087 -4.1916 -14.3032 4.8825

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