GENERAL INFO

Title: /fe_c6h12/sextet fe-c6h11oh-6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216694
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: -7681.30954404 Eh

Spin

S^2

S**2 before annihilation = 8.8605

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2125 1.7710 -1.2253 3.0875

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.8609 -306.5563 -296.5249 -5.2904 18.8043 -3.3379

JOB |

Energies

Energy Value Units
SCF Done: -7681.30954404 Eh
Zero-point correction 0.676469 Eh
Thermal correction to Energy 0.728934 Eh
Thermal correction to Enthalpy 0.729878 Eh
Thermal correction to Gibbs Free Energy 0.585518 Eh
Sum of electronic and zero-point Energies -7680.633075 Eh
Sum of electronic and thermal Energies -7680.580610 Eh
Sum of electronic and thermal Enthalpies -7680.579666 Eh
Sum of electronic and thermal Free Energies -7680.724026 Eh

Spin

S^2

S**2 before annihilation = 8.8605

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2125 1.7710 -1.2253 3.0875

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.8609 -306.5563 -296.5249 -5.2903 18.8043 -3.3379

JOB |

Energies

Energy Value Units
SCF Done: -7681.30954404 Eh

Energy Value Units
HF -7681.309544 Eh

Spin

S^2

S**2 before annihilation = 8.8605

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2125 1.7710 -1.2253 3.0875

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.8609 -306.5563 -296.5249 -5.2904 18.8043 -3.3379

JOB |

Energies

Energy Value Units
SCF Done: -7684.51341397 Eh

Energy Value Units
HF -7684.513414 Eh

Spin

S^2

S**2 before annihilation = 8.8609

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2215 1.6780 -1.1653 3.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.6108 -308.4146 -297.1307 -5.2529 18.7069 -3.3870

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