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: -2026.91892766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4823 1.6011 -0.3608 2.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5935 -197.3380 -214.4203 9.3130 -23.3978 3.7947

JOB |

Energies

Energy Value Units
SCF Done: -2026.91892766 Eh
Zero-point correction 0.624346 Eh
Thermal correction to Energy 0.664307 Eh
Thermal correction to Enthalpy 0.665251 Eh
Thermal correction to Gibbs Free Energy 0.553111 Eh
Sum of electronic and zero-point Energies -2026.294582 Eh
Sum of electronic and thermal Energies -2026.254620 Eh
Sum of electronic and thermal Enthalpies -2026.253676 Eh
Sum of electronic and thermal Free Energies -2026.365817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4823 1.6011 -0.3608 2.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5934 -197.3375 -214.4200 9.3131 -23.3978 3.7943

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