ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -4 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: -2334.58229528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4600 -6.3732 3.4989 8.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-513.4344 -470.3430 -402.9804 29.6891 -37.4847 -80.5071

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Energies

Energy Value Units
SCF Done: -2334.58229528 Eh
Zero-point correction 0.130164 Eh
Thermal correction to Energy 0.167685 Eh
Thermal correction to Enthalpy 0.168629 Eh
Thermal correction to Gibbs Free Energy 0.062090 Eh
Sum of electronic and zero-point Energies -2334.452131 Eh
Sum of electronic and thermal Energies -2334.414610 Eh
Sum of electronic and thermal Enthalpies -2334.413666 Eh
Sum of electronic and thermal Free Energies -2334.520206 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4600 -6.3732 3.4988 8.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-513.4344 -470.3430 -402.9804 29.6891 -37.4847 -80.5071

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