ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1769.46068408 Eh

Energy Value Units
HF -1769.4606841 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = -0.0000

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2488 8.0059 13.0902 15.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1053 -248.2338 -226.2439 -7.8509 9.2113 52.6035

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