ATOM INFO

Atomic coordinates [Å]

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: -7086.12012813 Eh

Energy Value Units
HF -7086.1201281 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 30.0761

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1867 8.1542 0.0217 8.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-2029.3659 -1425.8293 -1445.1886 28.1514 0.0599 0.0573

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