ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 4

Frozen section

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: -10672.0491570 Eh

Spin

S^2

S**2 before annihilation = 3.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3290 -27.1953 113.8989 117.3297

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.3698 334.1736 -4455.5303 664.6918 -2155.2632 -1538.3845

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