ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

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

JOB |

Energies

Energy Value Units
SCF Done: -559.630034705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4994 0.2707 0.8083 0.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5553 -78.5733 -78.1289 -2.6906 -0.5855 1.8878

JOB |

Energies

Energy Value Units
SCF Done: -559.630034705 Eh
Zero-point correction 0.263183 Eh
Thermal correction to Energy 0.276659 Eh
Thermal correction to Enthalpy 0.277604 Eh
Thermal correction to Gibbs Free Energy 0.222027 Eh
Sum of electronic and zero-point Energies -559.366851 Eh
Sum of electronic and thermal Energies -559.353375 Eh
Sum of electronic and thermal Enthalpies -559.352431 Eh
Sum of electronic and thermal Free Energies -559.408007 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4994 0.2707 0.8083 0.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5552 -78.5733 -78.1289 -2.6906 -0.5855 1.8878

Report data Creative Commons License
This HTML file Creative Commons License