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: -3434.52735791 Eh

Energy Value Units
HF -3434.5273579 Eh

Spin

S^2

S**2 before annihilation = 3.0634

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8596 0.7686 1.1268 14.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.5468 -338.7033 -301.9810 82.3643 -4.4854 -8.7591

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