ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 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: -456.276132820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.6395 -48.1732 29.3446 59.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5901 -532.1542 -235.1722 -186.8535 115.9287 295.9413

JOB |

Energies

Energy Value Units
SCF Done: -456.276132820 Eh
Zero-point correction 0.089821 Eh
Thermal correction to Energy 0.096673 Eh
Thermal correction to Enthalpy 0.097618 Eh
Thermal correction to Gibbs Free Energy 0.058207 Eh
Sum of electronic and zero-point Energies -456.186312 Eh
Sum of electronic and thermal Energies -456.179459 Eh
Sum of electronic and thermal Enthalpies -456.178515 Eh
Sum of electronic and thermal Free Energies -456.217925 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.6395 -48.1732 29.3446 59.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5902 -532.1543 -235.1723 -186.8535 115.9287 295.9414

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