GENERAL INFO

Title: Li2-4
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1685
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C21H14FeLi2N2O4
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 5

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1358.00437267 Eh

Spin

S^2

S**2 before annihilation = 6.0137

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3785 -2.0821 -3.2761 3.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9067 -130.8856 -144.3424 3.7348 3.2238 31.4228

JOB |

Energies

Energy Value Units
SCF Done: -1358.00437267 Eh
Zero-point correction 0.308161 Eh
Thermal correction to Energy 0.334117 Eh
Thermal correction to Enthalpy 0.335061 Eh
Thermal correction to Gibbs Free Energy 0.250653 Eh
Sum of electronic and zero-point Energies -1357.696212 Eh
Sum of electronic and thermal Energies -1357.670256 Eh
Sum of electronic and thermal Enthalpies -1357.669312 Eh
Sum of electronic and thermal Free Energies -1357.753719 Eh

Spin

S^2

S**2 before annihilation = 6.0137

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3785 -2.0821 -3.2761 3.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9067 -130.8856 -144.3424 3.7348 3.2238 31.4228

Report data Creative Commons License
This HTML file Creative Commons License