ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 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: -1211.63554663 Eh

Spin

S^2

S**2 before annihilation = 3.9403

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2039 9.4564 -0.4893 13.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0835 -81.8461 -108.5295 -3.1632 -3.8057 -15.7569

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