ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 5

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 4.000000
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3447.60278989 Eh

Energy Value Units
HF -3447.6027899 Eh

Spin

S^2

S**2 before annihilation = 6.0792

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.8831 -9.3269 17.0608 27.8101

Quadrupole moment

XX YY ZZ XY XZ YZ
15.0708 -219.5405 194.4231 278.3190 -430.5693 -266.2500

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