ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2161.10759093 Eh

Energy Value Units
HF -2161.1075909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0459 -0.0017 -0.6334 7.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4444 -107.2745 -110.5665 -0.0186 -1.0641 0.0088

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