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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2233.85761942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3681 6.3235 -13.2457 14.6824

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.8692 -334.3868 -295.4616 -19.1630 12.8087 -44.2352

JOB |

Energies

Energy Value Units
SCF Done: -2233.85761942 Eh
Zero-point correction 0.385178 Eh
Thermal correction to Energy 0.432819 Eh
Thermal correction to Enthalpy 0.433764 Eh
Thermal correction to Gibbs Free Energy 0.293224 Eh
Sum of electronic and zero-point Energies -2233.472442 Eh
Sum of electronic and thermal Energies -2233.424800 Eh
Sum of electronic and thermal Enthalpies -2233.423856 Eh
Sum of electronic and thermal Free Energies -2233.564396 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9565 5.3568 -13.1226 14.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-362.5113 -344.0116 -298.4902 -10.3868 16.6583 -42.9475

Report data Creative Commons License
This HTML file Creative Commons License