ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -3596.87771483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4761 15.2732 12.7623 25.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-377.4060 -135.1336 -490.6396 154.4780 -22.3069 58.3271

JOB |

Energies

Energy Value Units
SCF Done: -3596.87771483 Eh
Zero-point correction 1.144830 Eh
Thermal correction to Energy 1.213714 Eh
Thermal correction to Enthalpy 1.214659 Eh
Thermal correction to Gibbs Free Energy 1.045068 Eh
Sum of electronic and zero-point Energies -3595.732885 Eh
Sum of electronic and thermal Energies -3595.664000 Eh
Sum of electronic and thermal Enthalpies -3595.663056 Eh
Sum of electronic and thermal Free Energies -3595.832647 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4761 15.2732 12.7623 25.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-377.4061 -135.1339 -490.6397 154.4781 -22.3068 58.3272

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