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: -343.460852054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1690 15.1521 -2.6295 17.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9900 -42.3217 -76.3988 -12.5229 6.5152 -15.3819

JOB |

Energies

Energy Value Units
SCF Done: -343.460852054 Eh
Zero-point correction 0.181440 Eh
Thermal correction to Energy 0.195120 Eh
Thermal correction to Enthalpy 0.196064 Eh
Thermal correction to Gibbs Free Energy 0.137625 Eh
Sum of electronic and zero-point Energies -343.279412 Eh
Sum of electronic and thermal Energies -343.265732 Eh
Sum of electronic and thermal Enthalpies -343.264788 Eh
Sum of electronic and thermal Free Energies -343.323227 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1690 15.1521 -2.6295 17.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9899 -42.3216 -76.3988 -12.5229 6.5152 -15.3819

Report data Creative Commons License
This HTML file Creative Commons License