GENERAL INFO

Title: /fe_c6h12/sextet fe-cpcm_c6h12-6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216692
Program: Gaussian 16 ES64L-G16RevC.01
Author: Skjelstad, Bastian Bjerkem
Formula: C23H27Co3FeN3O12
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: -7370.40657139 Eh

Spin

S^2

S**2 before annihilation = 8.7663

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3376 -0.0097 -1.5975 4.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5899 -260.7534 -258.6560 -0.3320 10.2500 -0.3052

JOB |

Energies

Energy Value Units
SCF Done: -7370.40657139 Eh
Zero-point correction 0.502238 Eh
Thermal correction to Energy 0.545548 Eh
Thermal correction to Enthalpy 0.546492 Eh
Thermal correction to Gibbs Free Energy 0.423297 Eh
Sum of electronic and zero-point Energies -7369.904333 Eh
Sum of electronic and thermal Energies -7369.861023 Eh
Sum of electronic and thermal Enthalpies -7369.860079 Eh
Sum of electronic and thermal Free Energies -7369.983274 Eh

Spin

S^2

S**2 before annihilation = 8.7663

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3376 -0.0097 -1.5975 4.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5897 -260.7535 -258.6559 -0.3320 10.2500 -0.3052

JOB |

Energies

Energy Value Units
SCF Done: -7370.40657139 Eh

Energy Value Units
HF -7370.4065714 Eh

Spin

S^2

S**2 before annihilation = 8.7663

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3376 -0.0097 -1.5975 4.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5899 -260.7534 -258.6560 -0.3320 10.2500 -0.3052

JOB |

Energies

Energy Value Units
SCF Done: -7373.28831572 Eh

Energy Value Units
HF -7373.2883157 Eh

Spin

S^2

S**2 before annihilation = 8.7678

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5640 -0.0130 -1.7613 4.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2655 -261.7881 -259.4717 -0.3576 10.0494 -0.3151

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