ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -2267.09962303 Eh

Energy Value Units
HF -2267.099623 Eh

Spin

S^2

S**2 before annihilation = 2.0077

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0888 0.1964 4.0416 4.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3526 -238.7752 -236.6760 13.9755 -23.9400 -5.2565

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