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: -157.657317416 Eh

Energy Value Units
HF -157.6573174 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0620 0.7624 -0.2240 0.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.0921 -26.1650 -28.2179 1.2552 -0.6685 1.4483

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