ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent DiPhenylEther
Eps= 3.730000
Eps(inf)= 2.492294

JOB |

Energies

Energy Value Units
SCF Done: -1607.97369138 Eh

Energy Value Units
HF -1607.9736914 Eh

Spin

S^2

S**2 before annihilation = 0.7618

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7069 4.3578 -1.9297 4.8181

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4198 -139.9215 -183.2572 -16.3290 22.2417 -18.9377

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