GENERAL INFO

Title: /cycle/SET/large_basis I4_solvent
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493169
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C20H13CuN2
Calculation type: Single point Structure
Method(s): RB3LYP UB3LYP - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -2520.43259102 Eh

Energy Value Units
HF -2520.432591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7023 -7.0397 1.7054 13.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2935 -101.8648 -141.5411 22.5983 -9.1256 -0.5145

JOB |

Energies

Energy Value Units
SCF Done: -2520.23413700 Eh

Energy Value Units
HF -2520.234137 Eh

Spin

S^2

S**2 before annihilation = 0.7631

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.1473 -7.3003 -1.2767 17.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
9.3993 -73.9299 -131.9335 -1.5429 15.0923 -4.2162

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