ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group

Full point group C1 NOp 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: -3037.87821618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8005 4.1632 -3.2522 5.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6179 -94.3243 -93.0098 2.1215 -5.7318 1.5599

JOB |

Energies

Energy Value Units
SCF Done: -3037.87821618 Eh
Zero-point correction 0.183318 Eh
Thermal correction to Energy 0.195023 Eh
Thermal correction to Enthalpy 0.195967 Eh
Thermal correction to Gibbs Free Energy 0.143268 Eh
Sum of electronic and zero-point Energies -3037.694898 Eh
Sum of electronic and thermal Energies -3037.683193 Eh
Sum of electronic and thermal Enthalpies -3037.682249 Eh
Sum of electronic and thermal Free Energies -3037.734948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8005 4.1632 -3.2522 5.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6178 -94.3243 -93.0098 2.1215 -5.7318 1.5599

Report data Creative Commons License
This HTML file Creative Commons License