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: -3575.85808456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8406 -1.5256 -10.0999 12.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6532 -89.3758 -161.2907 -3.7919 -15.1992 8.8556

JOB |

Energies

Energy Value Units
SCF Done: -3575.85808456 Eh
Zero-point correction 0.064227 Eh
Thermal correction to Energy 0.075800 Eh
Thermal correction to Enthalpy 0.076745 Eh
Thermal correction to Gibbs Free Energy 0.023028 Eh
Sum of electronic and zero-point Energies -3575.793857 Eh
Sum of electronic and thermal Energies -3575.782284 Eh
Sum of electronic and thermal Enthalpies -3575.781340 Eh
Sum of electronic and thermal Free Energies -3575.835057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8406 -1.5256 -10.0999 12.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6532 -89.3758 -161.2907 -3.7919 -15.1992 8.8556

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