ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 3

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -3070.04451853 Eh

Energy Value Units
HF -3070.0445185 Eh

Spin

S^2

S**2 before annihilation = 2.0102

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3071 7.1644 0.1765 14.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.8143 -306.7134 -277.2658 72.5327 8.6434 -35.5273

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