GENERAL INFO

Title: /fe_ch4/sextet feo-ch4-haa-6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216731
Program: Gaussian 16 ES64L-G16RevC.01
Author: Skjelstad, Bastian Bjerkem
Formula: C24H31Co3FeN3O13
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 6

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: -7485.96986361 Eh

Spin

S^2

S**2 before annihilation = 8.8545

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3243 -1.7516 -7.1025 10.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9400 -271.5941 -272.5896 -4.1895 2.6346 -1.6442

JOB |

Energies

Energy Value Units
SCF Done: -7485.96986361 Eh
Zero-point correction 0.544325 Eh
Thermal correction to Energy 0.592013 Eh
Thermal correction to Enthalpy 0.592957 Eh
Thermal correction to Gibbs Free Energy 0.460399 Eh
Sum of electronic and zero-point Energies -7485.425538 Eh
Sum of electronic and thermal Energies -7485.377851 Eh
Sum of electronic and thermal Enthalpies -7485.376906 Eh
Sum of electronic and thermal Free Energies -7485.509465 Eh

Spin

S^2

S**2 before annihilation = 8.8545

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3243 -1.7516 -7.1025 10.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9400 -271.5941 -272.5896 -4.1895 2.6346 -1.6442

JOB |

Energies

Energy Value Units
SCF Done: -7485.96986361 Eh

Energy Value Units
HF -7485.9698636 Eh

Spin

S^2

S**2 before annihilation = 8.8545

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3243 -1.7516 -7.1025 10.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9400 -271.5941 -272.5896 -4.1895 2.6346 -1.6442

JOB |

Energies

Energy Value Units
SCF Done: -7488.98501751 Eh

Energy Value Units
HF -7488.9850175 Eh

Spin

S^2

S**2 before annihilation = 8.8564

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7952 -1.6437 -7.3384 10.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8050 -272.6583 -273.7980 -3.8892 1.6917 -1.2890

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