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: -2294.65743986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6469 6.2469 -27.6862 29.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3861 -112.4513 -472.1195 97.6404 -46.6560 -272.4088

JOB |

Energies

Energy Value Units
SCF Done: -2294.65743986 Eh
Zero-point correction 0.724300 Eh
Thermal correction to Energy 0.769375 Eh
Thermal correction to Enthalpy 0.770319 Eh
Thermal correction to Gibbs Free Energy 0.643960 Eh
Sum of electronic and zero-point Energies -2293.933140 Eh
Sum of electronic and thermal Energies -2293.888065 Eh
Sum of electronic and thermal Enthalpies -2293.887121 Eh
Sum of electronic and thermal Free Energies -2294.013480 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6469 6.2469 -27.6862 29.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3861 -112.4516 -472.1194 97.6404 -46.6558 -272.4089

Report data Creative Commons License
This HTML file Creative Commons License