GENERAL INFO

Title: /fe fe_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216763
Program: Gaussian 16 ES64L-G16RevC.01
Author: Skjelstad, Bastian Bjerkem
Formula: C23H27Co3FeN3O13
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 4

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -7445.53264579 Eh

Spin

S^2

S**2 before annihilation = 3.8059

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7190 -0.1554 -5.1324 10.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9445 -257.5386 -263.3875 -0.6804 0.0089 -0.4071

JOB |

Energies

Energy Value Units
SCF Done: -7445.53264579 Eh
Zero-point correction 0.506911 Eh
Thermal correction to Energy 0.550613 Eh
Thermal correction to Enthalpy 0.551557 Eh
Thermal correction to Gibbs Free Energy 0.428014 Eh
Sum of electronic and zero-point Energies -7445.025735 Eh
Sum of electronic and thermal Energies -7444.982033 Eh
Sum of electronic and thermal Enthalpies -7444.981089 Eh
Sum of electronic and thermal Free Energies -7445.104631 Eh

Spin

S^2

S**2 before annihilation = 3.8059

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7190 -0.1554 -5.1324 10.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9445 -257.5386 -263.3875 -0.6805 0.0089 -0.4071

JOB |

Energies

Energy Value Units
SCF Done: -7445.53264579 Eh

Energy Value Units
HF -7445.5326458 Eh

Spin

S^2

S**2 before annihilation = 3.8059

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7190 -0.1554 -5.1324 10.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9445 -257.5386 -263.3875 -0.6805 0.0089 -0.4071

JOB |

Energies

Energy Value Units
SCF Done: -7448.50944352 Eh

Energy Value Units
HF -7448.5094435 Eh

Spin

S^2

S**2 before annihilation = 3.8125

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2426 -0.1651 -5.4770 10.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6978 -258.1676 -263.9827 -0.7303 -0.9410 -0.4016

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