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: -3596.92970039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3223 10.5647 5.1801 13.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-400.6644 -210.7787 -437.0779 59.7702 3.8573 6.5533

JOB |

Energies

Energy Value Units
SCF Done: -3596.92970039 Eh
Zero-point correction 1.143359 Eh
Thermal correction to Energy 1.211809 Eh
Thermal correction to Enthalpy 1.212753 Eh
Thermal correction to Gibbs Free Energy 1.043281 Eh
Sum of electronic and zero-point Energies -3595.786341 Eh
Sum of electronic and thermal Energies -3595.717891 Eh
Sum of electronic and thermal Enthalpies -3595.716947 Eh
Sum of electronic and thermal Free Energies -3595.886420 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3223 10.5647 5.1801 13.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-400.6644 -210.7784 -437.0781 59.7701 3.8573 6.5535

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