ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -3 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

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Energies

Energy Value Units
SCF Done: -1968.89267991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9091 0.8182 10.0858 10.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.4927 -355.0258 -337.4432 3.6487 -4.2917 9.2338

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Energies

Energy Value Units
SCF Done: -1968.89267991 Eh
Zero-point correction 0.100873 Eh
Thermal correction to Energy 0.131015 Eh
Thermal correction to Enthalpy 0.131959 Eh
Thermal correction to Gibbs Free Energy 0.043315 Eh
Sum of electronic and zero-point Energies -1968.791806 Eh
Sum of electronic and thermal Energies -1968.761665 Eh
Sum of electronic and thermal Enthalpies -1968.760721 Eh
Sum of electronic and thermal Free Energies -1968.849365 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9091 0.8183 10.0857 10.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.4927 -355.0259 -337.4432 3.6487 -4.2917 9.2338

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