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: -1930.20272270 Eh

Energy Value Units
HF -1930.2027227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8066 2.2044 0.0001 4.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4713 -78.1525 -80.7700 4.8090 0.0006 -0.0002

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