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: -1818.79095131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0775 -0.2299 4.1781 5.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.6840 -240.4323 -247.2425 3.3433 -23.3078 7.7089

JOB |

Energies

Energy Value Units
SCF Done: -1818.79095131 Eh
Zero-point correction 0.644367 Eh
Thermal correction to Energy 0.680620 Eh
Thermal correction to Enthalpy 0.681564 Eh
Thermal correction to Gibbs Free Energy 0.576317 Eh
Sum of electronic and zero-point Energies -1818.146585 Eh
Sum of electronic and thermal Energies -1818.110331 Eh
Sum of electronic and thermal Enthalpies -1818.109387 Eh
Sum of electronic and thermal Free Energies -1818.214634 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0775 -0.2299 4.1781 5.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.6840 -240.4323 -247.2425 3.3433 -23.3078 7.7089

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