GENERAL INFO

Title: /fe_c6h12/doublet feo-cpcm_c6h12-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216707
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 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: -7445.50516637 Eh

Spin

S^2

S**2 before annihilation = 0.7973

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5610 -0.1461 -4.6754 8.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1928 -260.8124 -267.7072 -0.5674 2.1468 -0.4796

JOB |

Energies

Energy Value Units
SCF Done: -7445.50516637 Eh
Zero-point correction 0.507235 Eh
Thermal correction to Energy 0.550968 Eh
Thermal correction to Enthalpy 0.551912 Eh
Thermal correction to Gibbs Free Energy 0.428953 Eh
Sum of electronic and zero-point Energies -7444.997932 Eh
Sum of electronic and thermal Energies -7444.954199 Eh
Sum of electronic and thermal Enthalpies -7444.953254 Eh
Sum of electronic and thermal Free Energies -7445.076214 Eh

Spin

S^2

S**2 before annihilation = 0.7973

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5610 -0.1461 -4.6754 8.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1929 -260.8124 -267.7072 -0.5674 2.1467 -0.4796

JOB |

Energies

Energy Value Units
SCF Done: -7445.50516637 Eh

Energy Value Units
HF -7445.5065249 Eh

Spin

S^2

S**2 before annihilation = 0.7973

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7217 -0.1462 -4.7062 8.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4604 -260.6321 -267.7440 -0.5691 1.9880 -0.4893

JOB |

Energies

Energy Value Units
SCF Done: -7448.48213269 Eh

Energy Value Units
HF -7448.4821327 Eh

Spin

S^2

S**2 before annihilation = 1.1598

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9477 -0.1499 -4.8483 8.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4446 -261.7129 -268.2647 -0.5897 1.6114 -0.4671

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