ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -3 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: -2335.03881009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4341 -5.4504 2.0010 5.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-481.1140 -448.4715 -385.0327 27.4108 -35.7504 -76.1199

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Energies

Energy Value Units
SCF Done: -2335.03881009 Eh
Zero-point correction 0.143491 Eh
Thermal correction to Energy 0.181253 Eh
Thermal correction to Enthalpy 0.182197 Eh
Thermal correction to Gibbs Free Energy 0.075177 Eh
Sum of electronic and zero-point Energies -2334.895319 Eh
Sum of electronic and thermal Energies -2334.857557 Eh
Sum of electronic and thermal Enthalpies -2334.856613 Eh
Sum of electronic and thermal Free Energies -2334.963633 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4341 -5.4504 2.0010 5.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-481.1139 -448.4715 -385.0327 27.4108 -35.7504 -76.1199

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