GENERAL INFO

Title: /fe_c6h12/sextet feo-c6h12-6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216698
Program: Gaussian 16 ES64L-G16RevB.01
Author: Skjelstad, Bastian Bjerkem
Formula: C29H39Co3FeN3O13
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 CycloHexane
Eps= 2.016500
Eps(inf)= 2.035188

JOB |

Energies

Energy Value Units
SCF Done: -7681.24883799 Eh

Spin

S^2

S**2 before annihilation = 8.8433

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0771 0.3269 -4.9018 10.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.3780 -301.5767 -310.7288 -4.7366 -6.7051 -6.6034

JOB |

Energies

Energy Value Units
SCF Done: -7681.24883799 Eh
Zero-point correction 0.675815 Eh
Thermal correction to Energy 0.728090 Eh
Thermal correction to Enthalpy 0.729034 Eh
Thermal correction to Gibbs Free Energy 0.585131 Eh
Sum of electronic and zero-point Energies -7680.573023 Eh
Sum of electronic and thermal Energies -7680.520748 Eh
Sum of electronic and thermal Enthalpies -7680.519804 Eh
Sum of electronic and thermal Free Energies -7680.663707 Eh

Spin

S^2

S**2 before annihilation = 8.8433

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0771 0.3269 -4.9018 10.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.3781 -301.5767 -310.7288 -4.7366 -6.7051 -6.6034

JOB |

Energies

Energy Value Units
SCF Done: -7681.24883799 Eh

Energy Value Units
HF -7681.248838 Eh

Spin

S^2

S**2 before annihilation = 8.8433

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0771 0.3269 -4.9018 10.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.3780 -301.5767 -310.7288 -4.7366 -6.7051 -6.6034

JOB |

Energies

Energy Value Units
SCF Done: -7684.46101979 Eh

Energy Value Units
HF -7684.4610198 Eh

Spin

S^2

S**2 before annihilation = 8.8479

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0798 0.3513 -4.7561 10.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.7285 -302.7505 -310.7588 -4.4258 -6.2875 -6.7009

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