GENERAL INFO

Title: /fe_c6h12/quartet feoh-c6h11-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216703
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 4

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: -7681.27702068 Eh

Spin

S^2

S**2 before annihilation = 3.8012

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8750 -1.0612 -6.9906 9.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.9899 -298.5835 -306.6102 17.3176 7.0676 16.5667

JOB |

Energies

Energy Value Units
SCF Done: -7681.27702068 Eh
Zero-point correction 0.674241 Eh
Thermal correction to Energy 0.726490 Eh
Thermal correction to Enthalpy 0.727434 Eh
Thermal correction to Gibbs Free Energy 0.584958 Eh
Sum of electronic and zero-point Energies -7680.602780 Eh
Sum of electronic and thermal Energies -7680.550531 Eh
Sum of electronic and thermal Enthalpies -7680.549587 Eh
Sum of electronic and thermal Free Energies -7680.692063 Eh

Spin

S^2

S**2 before annihilation = 3.8012

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8750 -1.0612 -6.9906 9.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.9899 -298.5835 -306.6101 17.3176 7.0676 16.5667

JOB |

Energies

Energy Value Units
SCF Done: -7681.27702068 Eh

Energy Value Units
HF -7681.2770207 Eh

Spin

S^2

S**2 before annihilation = 3.8012

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8750 -1.0611 -6.9907 9.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.9899 -298.5834 -306.6101 17.3176 7.0676 16.5667

JOB |

Energies

Energy Value Units
SCF Done: -7684.49077731 Eh

Energy Value Units
HF -7684.4907773 Eh

Spin

S^2

S**2 before annihilation = 3.8023

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9433 -1.2727 -7.0548 9.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.4828 -300.2927 -308.1830 16.6261 6.7875 16.3295

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