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: -3170.54373183 Eh

Energy Value Units
HF -3170.5437318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.4071 -5.9256 -2.9302 20.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.3402 -436.4249 -470.6323 -12.2489 -31.0538 -13.0293

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