ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1179.68076258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2087 2.6217 -1.1479 5.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6766 -207.4742 -162.4942 -19.3788 -9.2722 -54.9919

JOB |

Energies

Energy Value Units
SCF Done: -1179.68076258 Eh
Zero-point correction 0.218851 Eh
Thermal correction to Energy 0.237371 Eh
Thermal correction to Enthalpy 0.238315 Eh
Thermal correction to Gibbs Free Energy 0.172243 Eh
Sum of electronic and zero-point Energies -1179.461912 Eh
Sum of electronic and thermal Energies -1179.443392 Eh
Sum of electronic and thermal Enthalpies -1179.442447 Eh
Sum of electronic and thermal Free Energies -1179.508520 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2087 2.6217 -1.1479 5.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6766 -207.4742 -162.4942 -19.3788 -9.2722 -54.9919

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