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: -1161.81391529 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
-16.6115 1.4566 1.0773 16.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6660 -68.1475 -157.6135 -0.6010 -8.5055 -0.9028

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Energies

Energy Value Units
SCF Done: -1161.81391529 Eh
Zero-point correction 0.308117 Eh
Thermal correction to Energy 0.328603 Eh
Thermal correction to Enthalpy 0.329547 Eh
Thermal correction to Gibbs Free Energy 0.259781 Eh
Sum of electronic and zero-point Energies -1161.505798 Eh
Sum of electronic and thermal Energies -1161.485312 Eh
Sum of electronic and thermal Enthalpies -1161.484368 Eh
Sum of electronic and thermal Free Energies -1161.554134 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
-15.8342 1.6048 0.7301 15.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6670 -68.8688 -157.0461 0.3123 -7.2328 -1.8514

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