ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1050.13790712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0349 1.6398 -14.6851 19.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2457 -102.5085 -184.2436 -8.6865 -9.0985 22.4862

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Energies

Energy Value Units
SCF Done: -1050.13790712 Eh
Zero-point correction 0.208775 Eh
Thermal correction to Energy 0.225908 Eh
Thermal correction to Enthalpy 0.226853 Eh
Thermal correction to Gibbs Free Energy 0.156630 Eh
Sum of electronic and zero-point Energies -1049.929132 Eh
Sum of electronic and thermal Energies -1049.911999 Eh
Sum of electronic and thermal Enthalpies -1049.911055 Eh
Sum of electronic and thermal Free Energies -1049.981277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0349 1.6398 -14.6851 19.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2457 -102.5085 -184.2436 -8.6865 -9.0985 22.4862

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