ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -10 11

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -7162.52404785 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 30.6291

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4426 -2.2268 -0.3008 9.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-2081.7510 -1418.9494 -1460.0395 14.4049 -0.0492 3.2383

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