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: -635.799459011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4588 -6.2685 2.5821 6.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7555 -94.5414 -91.1829 8.6601 -1.3914 4.3544

JOB |

Energies

Energy Value Units
SCF Done: -635.799459011 Eh
Zero-point correction 0.286240 Eh
Thermal correction to Energy 0.304299 Eh
Thermal correction to Enthalpy 0.305243 Eh
Thermal correction to Gibbs Free Energy 0.237931 Eh
Sum of electronic and zero-point Energies -635.513219 Eh
Sum of electronic and thermal Energies -635.495160 Eh
Sum of electronic and thermal Enthalpies -635.494216 Eh
Sum of electronic and thermal Free Energies -635.561528 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4588 -6.2685 2.5821 6.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7555 -94.5415 -91.1829 8.6602 -1.3914 4.3544

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