ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

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

JOB |

Energies

Energy Value Units
SCF Done: -1860.71912387 Eh

Energy Value Units
HF -1860.7191239 Eh

Spin

S^2

S**2 before annihilation = 2.0047

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9250 16.6041 0.8889 16.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6325 -148.1142 -297.7348 -0.3850 1.6346 6.9242

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