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: -986.761301555 Eh

Energy Value Units
HF -986.7613016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6621 -0.0003 0.0025 3.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9508 -113.2578 -113.2336 0.0005 0.0021 0.0001

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