ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

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: -2026.89080534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7553 4.0981 5.4988 7.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.6349 -144.2578 -184.2353 -25.2618 17.4664 53.5417

JOB |

Energies

Energy Value Units
SCF Done: -2026.89080534 Eh
Zero-point correction 0.626592 Eh
Thermal correction to Energy 0.665620 Eh
Thermal correction to Enthalpy 0.666564 Eh
Thermal correction to Gibbs Free Energy 0.555160 Eh
Sum of electronic and zero-point Energies -2026.264214 Eh
Sum of electronic and thermal Energies -2026.225185 Eh
Sum of electronic and thermal Enthalpies -2026.224241 Eh
Sum of electronic and thermal Free Energies -2026.335646 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7553 4.0981 5.4988 7.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.6349 -144.2578 -184.2352 -25.2618 17.4665 53.5418

Report data Creative Commons License
This HTML file Creative Commons License