GENERAL INFO

Title: /fe_c6h12/sextet feo-cpcm_c6h12-6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216693
Program: Gaussian 16 ES64L-G16RevB.01
Author: Skjelstad, Bastian Bjerkem
Formula: C23H27Co3FeN3O13
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: -7445.49593647 Eh

Spin

S^2

S**2 before annihilation = 8.8104

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6545 1.2497 -5.5730 10.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3553 -258.0768 -268.3691 -1.4431 -1.2418 2.7366

JOB |

Energies

Energy Value Units
SCF Done: -7445.49593647 Eh
Zero-point correction 0.505532 Eh
Thermal correction to Energy 0.550028 Eh
Thermal correction to Enthalpy 0.550972 Eh
Thermal correction to Gibbs Free Energy 0.425523 Eh
Sum of electronic and zero-point Energies -7444.990404 Eh
Sum of electronic and thermal Energies -7444.945909 Eh
Sum of electronic and thermal Enthalpies -7444.944965 Eh
Sum of electronic and thermal Free Energies -7445.070414 Eh

Spin

S^2

S**2 before annihilation = 8.8104

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6545 1.2497 -5.5730 10.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3554 -258.0768 -268.3691 -1.4431 -1.2418 2.7366

JOB |

Energies

Energy Value Units
SCF Done: -7445.49593647 Eh

Energy Value Units
HF -7445.4959365 Eh

Spin

S^2

S**2 before annihilation = 8.8104

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6545 1.2497 -5.5730 10.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3554 -258.0768 -268.3691 -1.4431 -1.2418 2.7366

JOB |

Energies

Energy Value Units
SCF Done: -7448.47125183 Eh

Energy Value Units
HF -7448.4712518 Eh

Spin

S^2

S**2 before annihilation = 8.8139

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1228 1.3278 -5.8815 10.9353

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4230 -258.6102 -269.4158 -1.4681 -1.9307 2.9233

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