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: -2668.05886947 Eh

Energy Value Units
HF -2668.0588695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7604 -9.6870 0.0016 11.8127

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.8870 -351.3856 -422.5117 -23.7063 -11.1150 3.0854

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