GENERAL INFO

Title: Li1
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1689
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C20H14FeLiN2O2
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 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: -1161.68081983 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0855 -4.8196 0.1085 4.9415

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2852 -87.2969 -154.9670 1.0353 -1.9379 -0.2916

JOB |

Energies

Energy Value Units
SCF Done: -1161.68081983 Eh
Zero-point correction 0.295928 Eh
Thermal correction to Energy 0.316916 Eh
Thermal correction to Enthalpy 0.317860 Eh
Thermal correction to Gibbs Free Energy 0.244576 Eh
Sum of electronic and zero-point Energies -1161.384891 Eh
Sum of electronic and thermal Energies -1161.363904 Eh
Sum of electronic and thermal Enthalpies -1161.362959 Eh
Sum of electronic and thermal Free Energies -1161.436243 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0855 -4.8196 0.1085 4.9415

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2852 -87.2969 -154.9670 1.0353 -1.9379 -0.2916

Report data Creative Commons License
This HTML file Creative Commons License