ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 5

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1561.47655767 Eh

Energy Value Units
HF -1561.4765577 Eh

Spin

S^2

S**2 before annihilation = 6.0082

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0265 -0.7002 6.4874 6.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4594 -87.7592 -55.4975 0.0034 0.0055 1.1152

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