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: -1400.48477762 Eh

Spin

S^2

S**2 before annihilation = 3.8016

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.7162 10.5003 4.7537 22.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1958 -80.6723 -115.1708 11.2450 -3.1528 -3.1720

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