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: -2333.61813970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5497 -5.1390 3.2755 7.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-563.8046 -516.4744 -453.4953 27.6129 -47.8268 -94.1630

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Energies

Energy Value Units
SCF Done: -2333.61813970 Eh
Zero-point correction 0.104915 Eh
Thermal correction to Energy 0.141825 Eh
Thermal correction to Enthalpy 0.142769 Eh
Thermal correction to Gibbs Free Energy 0.037191 Eh
Sum of electronic and zero-point Energies -2333.513225 Eh
Sum of electronic and thermal Energies -2333.476314 Eh
Sum of electronic and thermal Enthalpies -2333.475370 Eh
Sum of electronic and thermal Free Energies -2333.580948 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5497 -5.1390 3.2755 7.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-563.8045 -516.4744 -453.4953 27.6130 -47.8268 -94.1630

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