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: -246.637141303 Eh

Energy Value Units
HF -246.6371413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2482 0.8963 0.1122 2.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0382 -59.3355 -59.3220 1.1636 -0.0817 1.4815

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