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: -3226.42579384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1282 6.1244 -1.6018 6.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9010 -115.4016 -105.1775 -8.8089 6.7945 1.5874

JOB |

Energies

Energy Value Units
SCF Done: -3226.42579384 Eh
Zero-point correction 0.196351 Eh
Thermal correction to Energy 0.211161 Eh
Thermal correction to Enthalpy 0.212105 Eh
Thermal correction to Gibbs Free Energy 0.152400 Eh
Sum of electronic and zero-point Energies -3226.229443 Eh
Sum of electronic and thermal Energies -3226.214633 Eh
Sum of electronic and thermal Enthalpies -3226.213689 Eh
Sum of electronic and thermal Free Energies -3226.273394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1283 6.1244 -1.6018 6.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9009 -115.4016 -105.1775 -8.8089 6.7944 1.5874

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