GENERAL INFO

Title: /fe_c6h12/doublet fe-cpcm_c6h12-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216706
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 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: -7370.39875544 Eh

Spin

S^2

S**2 before annihilation = 1.0582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5351 -0.0289 -1.9105 4.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4705 -260.3947 -258.8166 -0.2679 10.3016 -0.3075

JOB |

Energies

Energy Value Units
SCF Done: -7370.39875544 Eh
Zero-point correction 0.503745 Eh
Thermal correction to Energy 0.546338 Eh
Thermal correction to Enthalpy 0.547282 Eh
Thermal correction to Gibbs Free Energy 0.426705 Eh
Sum of electronic and zero-point Energies -7369.895010 Eh
Sum of electronic and thermal Energies -7369.852417 Eh
Sum of electronic and thermal Enthalpies -7369.851473 Eh
Sum of electronic and thermal Free Energies -7369.972050 Eh

Spin

S^2

S**2 before annihilation = 1.0582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5351 -0.0289 -1.9105 4.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4704 -260.3947 -258.8166 -0.2679 10.3016 -0.3075

JOB |

Energies

Energy Value Units
SCF Done: -7370.39875544 Eh

Energy Value Units
HF -7370.3987554 Eh

Spin

S^2

S**2 before annihilation = 1.0581

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5351 -0.0289 -1.9105 4.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4704 -260.3947 -258.8166 -0.2679 10.3016 -0.3075

JOB |

Energies

Energy Value Units
SCF Done: -7373.28027805 Eh

Energy Value Units
HF -7373.280278 Eh

Spin

S^2

S**2 before annihilation = 1.0560

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7117 -0.0313 -2.0358 5.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1495 -261.7302 -259.4234 -0.2913 10.0917 -0.2865

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