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: -2939.89395756 Eh

Energy Value Units
HF -2939.8939576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8077 1.1597 -11.3403 11.7401

Quadrupole moment

XX YY ZZ XY XZ YZ
-378.8067 -373.7069 -482.3616 19.0655 -61.1970 15.7830

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