ATOM INFO

Atomic coordinates [â„«] (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: -1967.59525090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7447 5.0313 4.7876 7.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.7556 -335.2846 -337.3419 14.0448 13.0614 7.5492

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Energies

Energy Value Units
SCF Done: -1967.59525090 Eh
Zero-point correction 0.084647 Eh
Thermal correction to Energy 0.114888 Eh
Thermal correction to Enthalpy 0.115832 Eh
Thermal correction to Gibbs Free Energy 0.026538 Eh
Sum of electronic and zero-point Energies -1967.510604 Eh
Sum of electronic and thermal Energies -1967.480363 Eh
Sum of electronic and thermal Enthalpies -1967.479419 Eh
Sum of electronic and thermal Free Energies -1967.568713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7447 5.0313 4.7877 7.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.7555 -335.2846 -337.3419 14.0448 13.0614 7.5492

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