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: -2512.59650442 Eh

Energy Value Units
HF -2512.5965044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5885 0.3753 -7.1306 14.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-438.9498 -352.7231 -365.5750 38.5398 -51.5643 2.6680

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