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: -3170.58581536 Eh

Energy Value Units
HF -3170.5858154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0658 1.3421 -12.3369 13.8129

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.6569 -402.7879 -513.0131 18.8154 -64.2840 12.8201

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