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: -1837.82281259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1569 -3.7602 -0.3551 3.7802

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.9491 -295.2495 -207.5986 -19.8522 7.2461 -34.2031

JOB |

Energies

Energy Value Units
SCF Done: -1837.82281259 Eh
Zero-point correction 0.590599 Eh
Thermal correction to Energy 0.628855 Eh
Thermal correction to Enthalpy 0.629799 Eh
Thermal correction to Gibbs Free Energy 0.518416 Eh
Sum of electronic and zero-point Energies -1837.232214 Eh
Sum of electronic and thermal Energies -1837.193957 Eh
Sum of electronic and thermal Enthalpies -1837.193013 Eh
Sum of electronic and thermal Free Energies -1837.304396 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1569 -3.7602 -0.3551 3.7802

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.9490 -295.2487 -207.5986 -19.8522 7.2458 -34.2039

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