GENERAL INFO

Title: 4
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1699
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: -2 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: -1342.94248630 Eh

Spin

S^2

S**2 before annihilation = 6.4995

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8735 4.4616 10.4265 13.2613

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8798 -191.8757 -212.3058 -5.8806 -1.3101 1.0530

JOB |

Energies

Energy Value Units
SCF Done: -1342.94248630 Eh
Zero-point correction 0.299266 Eh
Thermal correction to Energy 0.323366 Eh
Thermal correction to Enthalpy 0.324310 Eh
Thermal correction to Gibbs Free Energy 0.243569 Eh
Sum of electronic and zero-point Energies -1342.643220 Eh
Sum of electronic and thermal Energies -1342.619120 Eh
Sum of electronic and thermal Enthalpies -1342.618176 Eh
Sum of electronic and thermal Free Energies -1342.698917 Eh

Spin

S^2

S**2 before annihilation = 6.4995

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8735 4.4616 10.4265 13.2613

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8798 -191.8757 -212.3058 -5.8806 -1.3101 1.0530

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