ATOM INFO

Atomic coordinates [Å]

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: -456.831281232 Eh
Zero-point correction 0.098541 Eh
Thermal correction to Energy 0.104722 Eh
Thermal correction to Enthalpy 0.105666 Eh
Thermal correction to Gibbs Free Energy 0.068061 Eh
Sum of electronic and zero-point Energies -456.732740 Eh
Sum of electronic and thermal Energies -456.726559 Eh
Sum of electronic and thermal Enthalpies -456.725615 Eh
Sum of electronic and thermal Free Energies -456.763220 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9059 -0.7339 -0.0194 9.9330

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8744 -54.3400 -50.3700 89.2555 48.1876 -2.2314

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