ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group

Full point group C1 NOp 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: -3226.45700511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9482 3.1185 -0.8785 11.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9716 -107.6559 -104.5507 4.4567 -0.6878 -3.4813

JOB |

Energies

Energy Value Units
SCF Done: -3226.45700511 Eh
Zero-point correction 0.200568 Eh
Thermal correction to Energy 0.214166 Eh
Thermal correction to Enthalpy 0.215111 Eh
Thermal correction to Gibbs Free Energy 0.159460 Eh
Sum of electronic and zero-point Energies -3226.256437 Eh
Sum of electronic and thermal Energies -3226.242839 Eh
Sum of electronic and thermal Enthalpies -3226.241895 Eh
Sum of electronic and thermal Free Energies -3226.297546 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9482 3.1185 -0.8785 11.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9716 -107.6559 -104.5507 4.4567 -0.6878 -3.4813

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