GENERAL INFO

Title: Sys1_I2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fianchini, Mauro
Formula: C26H20N3O2P
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: -1658.78809302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8180 -0.6195 2.1544 2.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5640 -171.4452 -194.3275 -2.0596 4.3979 7.2990

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