GENERAL INFO

Title: 3
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1700
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C21H14FeN2O4
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: -1342.86899793 Eh

Spin

S^2

S**2 before annihilation = 4.2575

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6820 6.2219 11.6438 13.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4766 -157.6745 -207.9519 -1.0227 -5.0532 1.4470

JOB |

Energies

Energy Value Units
SCF Done: -1342.86899793 Eh
Zero-point correction 0.304038 Eh
Thermal correction to Energy 0.327882 Eh
Thermal correction to Enthalpy 0.328827 Eh
Thermal correction to Gibbs Free Energy 0.248173 Eh
Sum of electronic and zero-point Energies -1342.564960 Eh
Sum of electronic and thermal Energies -1342.541116 Eh
Sum of electronic and thermal Enthalpies -1342.540171 Eh
Sum of electronic and thermal Free Energies -1342.620825 Eh

Spin

S^2

S**2 before annihilation = 4.2575

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6820 6.2219 11.6438 13.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4766 -157.6745 -207.9519 -1.0228 -5.0532 1.4470

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