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 UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1176.42908525 Eh

Energy Value Units
HF -1176.4290852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6122 -0.0528 -0.0034 8.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3662 -78.5329 -68.1970 -0.0065 0.0311 0.1564

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