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: -2103.92129351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9390 -0.8647 -4.6659 5.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.7686 -250.6572 -225.1123 -52.2538 -9.0478 -76.1674

JOB |

Energies

Energy Value Units
SCF Done: -2103.92129351 Eh
Zero-point correction 0.623294 Eh
Thermal correction to Energy 0.667402 Eh
Thermal correction to Enthalpy 0.668346 Eh
Thermal correction to Gibbs Free Energy 0.543520 Eh
Sum of electronic and zero-point Energies -2103.297999 Eh
Sum of electronic and thermal Energies -2103.253892 Eh
Sum of electronic and thermal Enthalpies -2103.252947 Eh
Sum of electronic and thermal Free Energies -2103.377773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9390 -0.8647 -4.6659 5.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.7687 -250.6566 -225.1127 -52.2537 -9.0479 -76.1673

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