GENERAL INFO

Title: /fe_c6h12/sextet feo-c6h12-haa-6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216697
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: -7681.22110766 Eh

Spin

S^2

S**2 before annihilation = 8.8449

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3176 -0.1656 -2.0567 7.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1406 -302.7534 -296.3853 0.0274 7.3806 -3.2296

JOB |

Energies

Energy Value Units
SCF Done: -7681.22110766 Eh
Zero-point correction 0.669347 Eh
Thermal correction to Energy 0.721133 Eh
Thermal correction to Enthalpy 0.722078 Eh
Thermal correction to Gibbs Free Energy 0.579168 Eh
Sum of electronic and zero-point Energies -7680.551761 Eh
Sum of electronic and thermal Energies -7680.499974 Eh
Sum of electronic and thermal Enthalpies -7680.499030 Eh
Sum of electronic and thermal Free Energies -7680.641940 Eh

Spin

S^2

S**2 before annihilation = 8.8449

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3176 -0.1656 -2.0567 7.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1406 -302.7534 -296.3853 0.0274 7.3806 -3.2296

JOB |

Energies

Energy Value Units
SCF Done: -7681.22110766 Eh

Energy Value Units
HF -7681.2211077 Eh

Spin

S^2

S**2 before annihilation = 8.8449

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3176 -0.1656 -2.0567 7.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1406 -302.7534 -296.3854 0.0274 7.3806 -3.2296

JOB |

Energies

Energy Value Units
SCF Done: -7684.43399391 Eh

Energy Value Units
HF -7684.4339939 Eh

Spin

S^2

S**2 before annihilation = 8.8476

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4461 -0.1675 -2.0116 7.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.1054 -304.1372 -296.8837 0.2898 7.2038 -3.1777

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