ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -6 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -2753.70537048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1286 -16.3915 -2.0261 18.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-588.8393 -731.1463 -566.9332 23.5272 -5.2217 7.3649

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Energies

Energy Value Units
SCF Done: -2753.70537047 Eh
Zero-point correction 0.118796 Eh
Thermal correction to Energy 0.166325 Eh
Thermal correction to Enthalpy 0.167270 Eh
Thermal correction to Gibbs Free Energy 0.044653 Eh
Sum of electronic and zero-point Energies -2753.586575 Eh
Sum of electronic and thermal Energies -2753.539045 Eh
Sum of electronic and thermal Enthalpies -2753.538101 Eh
Sum of electronic and thermal Free Energies -2753.660717 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1286 -16.3915 -2.0261 18.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-588.8393 -731.1463 -566.9332 23.5272 -5.2217 7.3649

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