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: -636.067008258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6752 5.3960 6.8521 9.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5016 -76.8631 -106.7772 -31.1371 -45.8817 3.1793

JOB |

Energies

Energy Value Units
SCF Done: -636.067008258 Eh
Zero-point correction 0.281125 Eh
Thermal correction to Energy 0.297901 Eh
Thermal correction to Enthalpy 0.298845 Eh
Thermal correction to Gibbs Free Energy 0.235202 Eh
Sum of electronic and zero-point Energies -635.785883 Eh
Sum of electronic and thermal Energies -635.769108 Eh
Sum of electronic and thermal Enthalpies -635.768163 Eh
Sum of electronic and thermal Free Energies -635.831806 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6752 5.3960 6.8521 9.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5016 -76.8632 -106.7772 -31.1371 -45.8816 3.1793

Report data Creative Commons License
This HTML file Creative Commons License