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: -7292.49247852 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 30.3269

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1465 -2.6224 -0.5580 10.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-2095.1776 -1432.9906 -1470.6781 13.1281 0.0468 3.5206

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