ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -693.268034111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8982 -1.7752 -0.3954 2.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5133 -94.0590 -91.3960 -4.1473 -1.3131 0.5509

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Energies

Energy Value Units
SCF Done: -693.268034111 Eh
Zero-point correction 0.279869 Eh
Thermal correction to Energy 0.293706 Eh
Thermal correction to Enthalpy 0.294650 Eh
Thermal correction to Gibbs Free Energy 0.238741 Eh
Sum of electronic and zero-point Energies -692.988165 Eh
Sum of electronic and thermal Energies -692.974328 Eh
Sum of electronic and thermal Enthalpies -692.973384 Eh
Sum of electronic and thermal Free Energies -693.029294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8982 -1.7752 -0.3954 2.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5133 -94.0590 -91.3960 -4.1473 -1.3131 0.5509

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