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: -2233.85204465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9401 1.5580 5.1448 11.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.6261 -361.4695 -350.9384 14.7410 -26.3071 18.0164

JOB |

Energies

Energy Value Units
SCF Done: -2233.85204465 Eh
Zero-point correction 0.384244 Eh
Thermal correction to Energy 0.432437 Eh
Thermal correction to Enthalpy 0.433382 Eh
Thermal correction to Gibbs Free Energy 0.289166 Eh
Sum of electronic and zero-point Energies -2233.467800 Eh
Sum of electronic and thermal Energies -2233.419607 Eh
Sum of electronic and thermal Enthalpies -2233.418663 Eh
Sum of electronic and thermal Free Energies -2233.562879 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9394 1.5576 5.1454 11.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.6268 -361.4588 -350.9493 14.7358 -26.3022 18.0171

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