ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -1473.66489507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0064 -3.7502 6.9778 7.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9798 -202.9929 -210.3775 -1.5249 -7.8047 8.4867

JOB |

Energies

Energy Value Units
SCF Done: -1473.66489507 Eh
Zero-point correction 0.532313 Eh
Thermal correction to Energy 0.562027 Eh
Thermal correction to Enthalpy 0.562971 Eh
Thermal correction to Gibbs Free Energy 0.470332 Eh
Sum of electronic and zero-point Energies -1473.132582 Eh
Sum of electronic and thermal Energies -1473.102868 Eh
Sum of electronic and thermal Enthalpies -1473.101924 Eh
Sum of electronic and thermal Free Energies -1473.194563 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0064 -3.7502 6.9778 7.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9799 -202.9929 -210.3775 -1.5249 -7.8047 8.4868

Report data Creative Commons License
This HTML file Creative Commons License