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: -2026.92621103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5216 -2.9395 4.4110 5.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.0334 -269.5329 -295.5449 -43.7069 22.1289 65.8335

JOB |

Energies

Energy Value Units
SCF Done: -2026.92621103 Eh
Zero-point correction 0.627657 Eh
Thermal correction to Energy 0.666137 Eh
Thermal correction to Enthalpy 0.667081 Eh
Thermal correction to Gibbs Free Energy 0.558291 Eh
Sum of electronic and zero-point Energies -2026.298554 Eh
Sum of electronic and thermal Energies -2026.260074 Eh
Sum of electronic and thermal Enthalpies -2026.259130 Eh
Sum of electronic and thermal Free Energies -2026.367920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5216 -2.9395 4.4111 5.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.0333 -269.5328 -295.5450 -43.7070 22.1290 65.8336

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