ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Heptane
Eps= 1.911300
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -196.941584405 Eh

Energy Value Units
HF -196.9415844 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0735 0.8408 0.2772 0.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6903 -32.2428 -33.6953 1.2338 0.4350 0.5385

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