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: -2369.91349107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9551 -0.4642 0.9297 3.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3545 -44.3868 -43.4514 10.8373 -5.3216 2.4021

JOB |

Energies

Energy Value Units
SCF Done: -2369.91349107 Eh
Zero-point correction 0.055500 Eh
Thermal correction to Energy 0.063292 Eh
Thermal correction to Enthalpy 0.064236 Eh
Thermal correction to Gibbs Free Energy 0.021700 Eh
Sum of electronic and zero-point Energies -2369.857991 Eh
Sum of electronic and thermal Energies -2369.850199 Eh
Sum of electronic and thermal Enthalpies -2369.849255 Eh
Sum of electronic and thermal Free Energies -2369.891791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9551 -0.4642 0.9297 3.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3544 -44.3868 -43.4514 10.8373 -5.3216 2.4021

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