ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -13 5 1 5 1 5

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -4550.81498747 Eh
low model 139.019409852700 Eh
high model -4288.973184161269 Eh
low real 120.956431098319 Eh
Oniom : Extrapolated energy -4307.036162915650 Eh

Energy Value Units
HF -122.8223935 Eh

Spin

S^2

S**2 before annihilation = 6.6824

Dipole moment (Debye)

Dipole moment

X Y Z Total
159.6610 -385.8652 20.7037 418.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-12750.1260 -13330.9061 -13417.9498 -1141.2315 -2607.8524 -2607.2561

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