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: -7162.55430240 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 30.2831

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.2778 -5.8345 -1.2059 17.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-2066.1137 -1432.7800 -1453.5534 10.8892 3.1305 2.5655

Report data Creative Commons License
This HTML file Creative Commons License