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: -10132.7065010 Eh

Spin

S^2

S**2 before annihilation = 3.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2576 -35.8407 112.9619 118.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.7508 644.3771 -4385.4482 831.4185 -2137.5879 -1422.1524

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