ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

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: -2444.81869150 Eh

Energy Value Units
HF -2444.8186915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0379 2.2179 -2.2279 4.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.4010 -342.9912 -343.5358 11.7913 -12.9163 12.8892

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