GENERAL INFO

Title: /fe_ch4/sextet fe-ch3oh-6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216728
Program: Gaussian 16 ES64L-G16RevC.01
Author: Skjelstad, Bastian Bjerkem
Formula: C24H31Co3FeN3O13
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 Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -7486.08866820 Eh

Spin

S^2

S**2 before annihilation = 8.7633

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6330 -1.1847 -2.1727 2.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4927 -275.6003 -271.6035 -2.1228 18.8816 -2.4456

JOB |

Energies

Energy Value Units
SCF Done: -7486.08866820 Eh
Zero-point correction 0.555626 Eh
Thermal correction to Energy 0.603239 Eh
Thermal correction to Enthalpy 0.604183 Eh
Thermal correction to Gibbs Free Energy 0.471448 Eh
Sum of electronic and zero-point Energies -7485.533042 Eh
Sum of electronic and thermal Energies -7485.485429 Eh
Sum of electronic and thermal Enthalpies -7485.484485 Eh
Sum of electronic and thermal Free Energies -7485.617220 Eh

Spin

S^2

S**2 before annihilation = 8.7633

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6330 -1.1847 -2.1727 2.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4928 -275.6003 -271.6035 -2.1228 18.8816 -2.4456

JOB |

Energies

Energy Value Units
SCF Done: -7486.08866820 Eh

Energy Value Units
HF -7486.0886682 Eh

Spin

S^2

S**2 before annihilation = 8.7633

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6330 -1.1847 -2.1727 2.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4928 -275.6003 -271.6035 -2.1228 18.8816 -2.4456

JOB |

Energies

Energy Value Units
SCF Done: -7489.09826769 Eh

Energy Value Units
HF -7489.0982677 Eh

Spin

S^2

S**2 before annihilation = 8.7646

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8655 -1.1205 -2.3053 3.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8933 -276.8117 -272.7063 -1.9494 18.3915 -2.3569

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