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: -1002.18579020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4101 -0.4728 -3.0215 7.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5181 -76.6419 -69.3365 21.6876 2.6195 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -1002.18579020 Eh
Zero-point correction 0.066684 Eh
Thermal correction to Energy 0.076997 Eh
Thermal correction to Enthalpy 0.077941 Eh
Thermal correction to Gibbs Free Energy 0.030251 Eh
Sum of electronic and zero-point Energies -1002.119106 Eh
Sum of electronic and thermal Energies -1002.108793 Eh
Sum of electronic and thermal Enthalpies -1002.107849 Eh
Sum of electronic and thermal Free Energies -1002.155540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4101 -0.4728 -3.0215 7.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5181 -76.6419 -69.3365 21.6876 2.6195 0.0038

Report data Creative Commons License
This HTML file Creative Commons License