ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 4

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -10384.6447492 Eh

Spin

S^2

S**2 before annihilation = 3.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1166 -28.4649 115.6443 119.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-454.3592 358.9691 -4450.0234 677.1796 -2208.1547 -1600.0538

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