ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1944.29046348 Eh

Energy Value Units
HF -1944.2904635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2307 -9.1861 3.3319 10.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.7534 -273.0626 -272.6207 -0.5846 3.2757 17.3209

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