ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 3

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

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

JOB |

Energies

Energy Value Units
SCF Done: -2337.82414427 Eh

Spin

S^2

S**2 before annihilation = 2.0057

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0231 -0.3020 5.3539 7.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-465.7537 -451.7923 -306.4263 -12.7235 -16.1605 0.2017

JOB |

Energies

Energy Value Units
SCF Done: -2337.82414427 Eh
Zero-point correction 0.193036 Eh
Thermal correction to Energy 0.235238 Eh
Thermal correction to Enthalpy 0.236182 Eh
Thermal correction to Gibbs Free Energy 0.117753 Eh
Sum of electronic and zero-point Energies -2337.631109 Eh
Sum of electronic and thermal Energies -2337.588907 Eh
Sum of electronic and thermal Enthalpies -2337.587962 Eh
Sum of electronic and thermal Free Energies -2337.706391 Eh

Spin

S^2

S**2 before annihilation = 2.0057

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0231 -0.3020 5.3539 7.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-465.7537 -451.7923 -306.4263 -12.7235 -16.1605 0.2017

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