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: -4550.85031654 Eh
low model -1.840663773646 Eh
high model -4289.014009185278 Eh
low real -19.891554695639 Eh
Oniom : Extrapolated energy -4307.064900107271 Eh

Energy Value Units
HF -263.6769711 Eh

Spin

S^2

S**2 before annihilation = 6.0562

Dipole moment (Debye)

Dipole moment

X Y Z Total
152.8908 -388.2863 16.6972 417.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-12780.2013 -13386.0942 -13458.6077 -1210.9235 -2653.6787 -2654.2579

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