ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -2333.83897983 Eh

Energy Value Units
HF -2333.8389798 Eh

Spin

S^2

S**2 before annihilation = 0.7525

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0005 -0.0544 0.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1958 -109.6363 -95.9944 -0.7546 0.0309 0.0108

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