ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 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: -267.702623010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0920 3.9323 -5.8714 7.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4016 -48.1467 -40.9626 6.9175 -3.6850 8.2895

JOB |

Energies

Energy Value Units
SCF Done: -267.702623010 Eh
Zero-point correction 0.072214 Eh
Thermal correction to Energy 0.077319 Eh
Thermal correction to Enthalpy 0.078263 Eh
Thermal correction to Gibbs Free Energy 0.044037 Eh
Sum of electronic and zero-point Energies -267.630409 Eh
Sum of electronic and thermal Energies -267.625304 Eh
Sum of electronic and thermal Enthalpies -267.624360 Eh
Sum of electronic and thermal Free Energies -267.658586 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0920 3.9323 -5.8714 7.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4016 -48.1467 -40.9626 6.9175 -3.6850 8.2895

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