GENERAL INFO

Title: Li2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1688
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: 0 2

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: -1161.79526451 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1294 -5.8506 0.2093 7.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9524 -113.4235 -161.1800 -1.2480 -0.7003 -2.5617

JOB |

Energies

Energy Value Units
SCF Done: -1161.79526451 Eh
Zero-point correction 0.294596 Eh
Thermal correction to Energy 0.315083 Eh
Thermal correction to Enthalpy 0.316027 Eh
Thermal correction to Gibbs Free Energy 0.245274 Eh
Sum of electronic and zero-point Energies -1161.500668 Eh
Sum of electronic and thermal Energies -1161.480182 Eh
Sum of electronic and thermal Enthalpies -1161.479238 Eh
Sum of electronic and thermal Free Energies -1161.549990 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1294 -5.8506 0.2093 7.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9524 -113.4235 -161.1800 -1.2480 -0.7003 -2.5617

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