ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 6

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: -1211.61255337 Eh

Spin

S^2

S**2 before annihilation = 8.7632

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9610 9.6188 2.0524 14.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5064 -78.1292 -106.2789 2.5507 1.0167 -16.7206

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