GENERAL INFO

Title: Li2-3
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1686
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: 1 4

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: -1357.88234111 Eh

Spin

S^2

S**2 before annihilation = 4.3939

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5881 7.4699 -8.4177 11.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1919 -106.3079 -150.4099 -1.3913 -0.5375 -28.9295

JOB |

Energies

Energy Value Units
SCF Done: -1357.88234111 Eh
Zero-point correction 0.310698 Eh
Thermal correction to Energy 0.336298 Eh
Thermal correction to Enthalpy 0.337242 Eh
Thermal correction to Gibbs Free Energy 0.254833 Eh
Sum of electronic and zero-point Energies -1357.571643 Eh
Sum of electronic and thermal Energies -1357.546044 Eh
Sum of electronic and thermal Enthalpies -1357.545099 Eh
Sum of electronic and thermal Free Energies -1357.627508 Eh

Spin

S^2

S**2 before annihilation = 4.3939

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5881 7.4699 -8.4177 11.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1918 -106.3079 -150.4099 -1.3913 -0.5375 -28.9295

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