ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 3

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: -484.440605577 Eh

Energy Value Units
HF -484.4406056 Eh

Spin

S^2

S**2 before annihilation = 2.0030

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3790 0.3520 0.2406 11.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.5265 -27.9881 -32.1755 -0.0732 -0.1757 0.5730

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