ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -1473.66516306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6421 -5.8896 2.3495 7.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8869 -211.5536 -192.6069 -6.0439 -7.4437 10.1576

JOB |

Energies

Energy Value Units
SCF Done: -1473.66516306 Eh
Zero-point correction 0.531994 Eh
Thermal correction to Energy 0.561612 Eh
Thermal correction to Enthalpy 0.562556 Eh
Thermal correction to Gibbs Free Energy 0.470669 Eh
Sum of electronic and zero-point Energies -1473.133169 Eh
Sum of electronic and thermal Energies -1473.103551 Eh
Sum of electronic and thermal Enthalpies -1473.102607 Eh
Sum of electronic and thermal Free Energies -1473.194494 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6421 -5.8896 2.3495 7.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8869 -211.5536 -192.6068 -6.0439 -7.4437 10.1576

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