ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1254.41262414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1053 1.5097 2.9230 16.4379

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8210 -102.0941 -115.9585 21.9430 3.6290 -22.9920

JOB |

Energies

Energy Value Units
SCF Done: -1254.41262414 Eh
Zero-point correction 0.410865 Eh
Thermal correction to Energy 0.435475 Eh
Thermal correction to Enthalpy 0.436419 Eh
Thermal correction to Gibbs Free Energy 0.356376 Eh
Sum of electronic and zero-point Energies -1254.001759 Eh
Sum of electronic and thermal Energies -1253.977149 Eh
Sum of electronic and thermal Enthalpies -1253.976205 Eh
Sum of electronic and thermal Free Energies -1254.056248 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1053 1.5097 2.9230 16.4379

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8211 -102.0941 -115.9586 21.9430 3.6290 -22.9920

Report data Creative Commons License
This HTML file Creative Commons License