GENERAL INFO

Title: Sys2_I4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fianchini, Mauro
Formula: C31H22NO2P
Calculation type: Geometry optimization Minimum
Method(s): RM062X - Grimme-D3

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.079130
Eps(inf)= 1.922800

JOB |

Energies

Energy Value Units
SCF Done: -1741.08593990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7806 -0.0120 2.7320 3.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8751 -184.4500 -195.5888 -3.7817 3.0626 6.1720

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