ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent DiPhenylEther
Eps= 3.730000
Eps(inf)= 2.492294

JOB |

Energies

Energy Value Units
SCF Done: -2401.32022774 Eh

Energy Value Units
HF -2401.3202277 Eh

Spin

S^2

S**2 before annihilation = 2.9673

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1352 -1.5128 4.8997 7.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7171 -187.7922 -162.6639 28.2219 -0.7080 27.0753

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