ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 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: -1161.78191466 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.0000

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2571 -0.6282 -3.9669 13.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9620 -62.6973 -179.2838 -1.7851 -1.5240 -3.5917

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Energies

Energy Value Units
SCF Done: -1161.78191466 Eh
Zero-point correction 0.307139 Eh
Thermal correction to Energy 0.328038 Eh
Thermal correction to Enthalpy 0.328982 Eh
Thermal correction to Gibbs Free Energy 0.259138 Eh
Sum of electronic and zero-point Energies -1161.474775 Eh
Sum of electronic and thermal Energies -1161.453877 Eh
Sum of electronic and thermal Enthalpies -1161.452933 Eh
Sum of electronic and thermal Free Energies -1161.522777 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.4056 0.8124 -2.0131 18.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5555 -60.3204 -162.8361 -3.0816 -1.3802 0.9108

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