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 SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1266.03084519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5209 9.1164 5.7358 16.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.5663 -130.9288 -145.4745 -60.5400 3.9439 6.7702

JOB |

Energies

Energy Value Units
SCF Done: -1266.03084519 Eh
Zero-point correction 0.380229 Eh
Thermal correction to Energy 0.406656 Eh
Thermal correction to Enthalpy 0.407600 Eh
Thermal correction to Gibbs Free Energy 0.319343 Eh
Sum of electronic and zero-point Energies -1265.650616 Eh
Sum of electronic and thermal Energies -1265.624189 Eh
Sum of electronic and thermal Enthalpies -1265.623245 Eh
Sum of electronic and thermal Free Energies -1265.711502 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5209 9.1164 5.7358 16.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.5663 -130.9288 -145.4744 -60.5400 3.9439 6.7702

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