GENERAL INFO

Title: feIII-cl
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1703
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C20H14ClFeN2O2
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 6

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: -1614.41007631 Eh

Spin

S^2

S**2 before annihilation = 8.7647

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4908 5.5888 8.4301 10.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9874 -131.6626 -190.9545 -1.1531 -6.4512 0.8126

JOB |

Energies

Energy Value Units
SCF Done: -1614.41007631 Eh
Zero-point correction 0.295705 Eh
Thermal correction to Energy 0.317172 Eh
Thermal correction to Enthalpy 0.318116 Eh
Thermal correction to Gibbs Free Energy 0.243043 Eh
Sum of electronic and zero-point Energies -1614.114371 Eh
Sum of electronic and thermal Energies -1614.092904 Eh
Sum of electronic and thermal Enthalpies -1614.091960 Eh
Sum of electronic and thermal Free Energies -1614.167033 Eh

Spin

S^2

S**2 before annihilation = 8.7647

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4908 5.5888 8.4301 10.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9874 -131.6625 -190.9545 -1.1531 -6.4512 0.8126

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