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: -1254.39282795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.9741 6.3069 1.4889 20.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5472 -92.4853 -92.1113 32.9052 14.4915 38.5818

JOB |

Energies

Energy Value Units
SCF Done: -1254.39282795 Eh
Zero-point correction 0.407875 Eh
Thermal correction to Energy 0.433382 Eh
Thermal correction to Enthalpy 0.434326 Eh
Thermal correction to Gibbs Free Energy 0.350963 Eh
Sum of electronic and zero-point Energies -1253.984953 Eh
Sum of electronic and thermal Energies -1253.959446 Eh
Sum of electronic and thermal Enthalpies -1253.958502 Eh
Sum of electronic and thermal Free Energies -1254.041865 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.9741 6.3070 1.4888 20.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5472 -92.4852 -92.1113 32.9051 14.4915 38.5818

Report data Creative Commons License
This HTML file Creative Commons License