GENERAL INFO

Title: /fe_c6h12/doublet feoh-c6h11-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216710
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: -7681.27685410 Eh

Spin

S^2

S**2 before annihilation = 1.7948

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7763 -1.2413 -5.8889 9.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.3383 -297.4477 -308.0114 21.3354 -4.2258 12.3633

JOB |

Energies

Energy Value Units
SCF Done: -7681.27685410 Eh
Zero-point correction 0.674467 Eh
Thermal correction to Energy 0.726549 Eh
Thermal correction to Enthalpy 0.727493 Eh
Thermal correction to Gibbs Free Energy 0.586717 Eh
Sum of electronic and zero-point Energies -7680.602388 Eh
Sum of electronic and thermal Energies -7680.550305 Eh
Sum of electronic and thermal Enthalpies -7680.549361 Eh
Sum of electronic and thermal Free Energies -7680.690137 Eh

Spin

S^2

S**2 before annihilation = 1.7948

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7763 -1.2413 -5.8889 9.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.3383 -297.4477 -308.0114 21.3354 -4.2258 12.3633

JOB |

Energies

Energy Value Units
SCF Done: -7681.27685410 Eh

Energy Value Units
HF -7681.2768541 Eh

Spin

S^2

S**2 before annihilation = 1.7948

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7763 -1.2413 -5.8889 9.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.3382 -297.4477 -308.0114 21.3355 -4.2258 12.3633

JOB |

Energies

Energy Value Units
SCF Done: -7684.49054038 Eh

Energy Value Units
HF -7684.4905404 Eh

Spin

S^2

S**2 before annihilation = 1.7980

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8326 -1.4811 -5.9869 9.9693

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.2864 -299.0447 -309.3419 20.6817 -4.4492 12.2506

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