GENERAL INFO

Title: Li3
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1687
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C21H14FeLiN2O4
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 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: -1350.37852772 Eh

Spin

S^2

S**2 before annihilation = 4.3027

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4549 -0.6577 5.8441 5.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8841 -128.0333 -196.9287 0.5618 -4.9988 8.4922

JOB |

Energies

Energy Value Units
SCF Done: -1350.37852772 Eh
Zero-point correction 0.306761 Eh
Thermal correction to Energy 0.331534 Eh
Thermal correction to Enthalpy 0.332478 Eh
Thermal correction to Gibbs Free Energy 0.250482 Eh
Sum of electronic and zero-point Energies -1350.071767 Eh
Sum of electronic and thermal Energies -1350.046994 Eh
Sum of electronic and thermal Enthalpies -1350.046050 Eh
Sum of electronic and thermal Free Energies -1350.128045 Eh

Spin

S^2

S**2 before annihilation = 4.3027

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4549 -0.6577 5.8441 5.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8841 -128.0333 -196.9287 0.5618 -4.9988 8.4922

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