ATOM INFO

Atomic coordinates [â„«] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -3973.03954828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6301 -7.2813 -4.8587 8.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-449.3648 -730.2272 -723.8201 -31.9639 -6.7573 -298.7147

JOB |

Energies

Energy Value Units
SCF Done: -3973.03954828 Eh
Zero-point correction 0.797723 Eh
Thermal correction to Energy 0.882099 Eh
Thermal correction to Enthalpy 0.883043 Eh
Thermal correction to Gibbs Free Energy 0.676757 Eh
Sum of electronic and zero-point Energies -3972.241826 Eh
Sum of electronic and thermal Energies -3972.157449 Eh
Sum of electronic and thermal Enthalpies -3972.156505 Eh
Sum of electronic and thermal Free Energies -3972.362791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6301 -7.2812 -4.8587 8.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-449.3647 -730.2269 -723.8195 -31.9638 -6.7571 -298.7142

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