ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -647.474615840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4660 5.4157 -6.2807 8.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6378 -64.9396 -64.3325 18.4538 8.6120 -4.9321

JOB |

Energies

Energy Value Units
SCF Done: -647.474615840 Eh
Zero-point correction 0.107894 Eh
Thermal correction to Energy 0.117380 Eh
Thermal correction to Enthalpy 0.118324 Eh
Thermal correction to Gibbs Free Energy 0.070990 Eh
Sum of electronic and zero-point Energies -647.366722 Eh
Sum of electronic and thermal Energies -647.357236 Eh
Sum of electronic and thermal Enthalpies -647.356292 Eh
Sum of electronic and thermal Free Energies -647.403625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4660 5.4157 -6.2807 8.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6378 -64.9396 -64.3325 18.4538 8.6120 -4.9322

Report data Creative Commons License
This HTML file Creative Commons License