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: -2103.31116217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2459 -9.4786 7.5798 12.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.2775 -427.1501 -149.6132 -31.4874 13.4122 6.4862

JOB |

Energies

Energy Value Units
SCF Done: -2103.31116217 Eh
Zero-point correction 0.648983 Eh
Thermal correction to Energy 0.689687 Eh
Thermal correction to Enthalpy 0.690632 Eh
Thermal correction to Gibbs Free Energy 0.577174 Eh
Sum of electronic and zero-point Energies -2102.662179 Eh
Sum of electronic and thermal Energies -2102.621475 Eh
Sum of electronic and thermal Enthalpies -2102.620531 Eh
Sum of electronic and thermal Free Energies -2102.733988 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2459 -9.4786 7.5797 12.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.2776 -427.1505 -149.6135 -31.4873 13.4123 6.4859

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