ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -337.715624859 Eh

Energy Value Units
HF -337.7156249 Eh

Spin

S^2

S**2 before annihilation = 0.7517

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0026 0.3078 0.3078

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0549 -21.0555 -19.5794 0.0007 -0.0001 -0.0000

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