GENERAL INFO

Title: /fe_c6h12/doublet feo-c6h12-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216712
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 2

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: -7681.26561474 Eh

Spin

S^2

S**2 before annihilation = 0.7984

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9748 -0.4930 -4.5640 9.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.4919 -302.5093 -311.9170 -0.0694 -12.9905 0.0416

JOB |

Energies

Energy Value Units
SCF Done: -7681.26561474 Eh
Zero-point correction 0.677884 Eh
Thermal correction to Energy 0.729472 Eh
Thermal correction to Enthalpy 0.730416 Eh
Thermal correction to Gibbs Free Energy 0.587627 Eh
Sum of electronic and zero-point Energies -7680.587730 Eh
Sum of electronic and thermal Energies -7680.536143 Eh
Sum of electronic and thermal Enthalpies -7680.535199 Eh
Sum of electronic and thermal Free Energies -7680.677988 Eh

Spin

S^2

S**2 before annihilation = 0.7984

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9749 -0.4930 -4.5640 9.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.4920 -302.5093 -311.9170 -0.0695 -12.9906 0.0416

JOB |

Energies

Energy Value Units
SCF Done: -7681.26561474 Eh

Energy Value Units
HF -7681.2670741 Eh

Spin

S^2

S**2 before annihilation = 0.7984

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1577 -0.4960 -4.5843 9.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.8868 -302.3288 -312.0333 -0.1048 -13.0430 0.0249

JOB |

Energies

Energy Value Units
SCF Done: -7684.48136747 Eh

Energy Value Units
HF -7684.4813675 Eh

Spin

S^2

S**2 before annihilation = 1.1611

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1266 -0.4649 -4.4693 9.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.2513 -303.4484 -312.0775 0.0406 -12.1751 0.3210

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