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: -2514.21333783 Eh

Energy Value Units
HF -2514.2133378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9199 12.5929 1.4502 15.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.1302 -356.0301 -387.4842 -31.2347 22.8723 -26.0223

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