GENERAL INFO

Title: /fe_c6h12/quartet feo-c6h12-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216705
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: -7681.28429060 Eh

Spin

S^2

S**2 before annihilation = 3.8058

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0374 -0.2885 -5.0085 10.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.8719 -301.6532 -311.3776 -3.4541 -8.4938 -1.2830

JOB |

Energies

Energy Value Units
SCF Done: -7681.28429060 Eh
Zero-point correction 0.678001 Eh
Thermal correction to Energy 0.729345 Eh
Thermal correction to Enthalpy 0.730289 Eh
Thermal correction to Gibbs Free Energy 0.588724 Eh
Sum of electronic and zero-point Energies -7680.606289 Eh
Sum of electronic and thermal Energies -7680.554945 Eh
Sum of electronic and thermal Enthalpies -7680.554001 Eh
Sum of electronic and thermal Free Energies -7680.695567 Eh

Spin

S^2

S**2 before annihilation = 3.8058

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0374 -0.2886 -5.0084 10.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.8719 -301.6532 -311.3776 -3.4541 -8.4938 -1.2830

JOB |

Energies

Energy Value Units
SCF Done: -7681.28429060 Eh

Energy Value Units
HF -7681.2842906 Eh

Spin

S^2

S**2 before annihilation = 3.8058

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0374 -0.2886 -5.0085 10.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.8719 -301.6532 -311.3776 -3.4541 -8.4938 -1.2830

JOB |

Energies

Energy Value Units
SCF Done: -7684.49830071 Eh

Energy Value Units
HF -7684.4983007 Eh

Spin

S^2

S**2 before annihilation = 3.8105

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0522 -0.2408 -4.8519 10.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.4066 -302.5490 -311.4651 -3.1848 -8.0435 -1.2374

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