GENERAL INFO

Title: /fe_ch4/sextet feo-ch4-6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216732
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: -7486.00496376 Eh

Spin

S^2

S**2 before annihilation = 8.8623

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4468 -0.6096 -7.3202 11.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2187 -268.6378 -274.1279 0.4706 -0.0103 0.8188

JOB |

Energies

Energy Value Units
SCF Done: -7486.00496376 Eh
Zero-point correction 0.550803 Eh
Thermal correction to Energy 0.599972 Eh
Thermal correction to Enthalpy 0.600916 Eh
Thermal correction to Gibbs Free Energy 0.462468 Eh
Sum of electronic and zero-point Energies -7485.454161 Eh
Sum of electronic and thermal Energies -7485.404992 Eh
Sum of electronic and thermal Enthalpies -7485.404048 Eh
Sum of electronic and thermal Free Energies -7485.542496 Eh

Spin

S^2

S**2 before annihilation = 8.8623

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4468 -0.6096 -7.3202 11.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2186 -268.6378 -274.1279 0.4706 -0.0103 0.8188

JOB |

Energies

Energy Value Units
SCF Done: -7486.00496376 Eh

Energy Value Units
HF -7486.0049638 Eh

Spin

S^2

S**2 before annihilation = 8.8623

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4468 -0.6096 -7.3202 11.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2186 -268.6378 -274.1279 0.4706 -0.0103 0.8188

JOB |

Energies

Energy Value Units
SCF Done: -7489.02249377 Eh

Energy Value Units
HF -7489.0224938 Eh

Spin

S^2

S**2 before annihilation = 8.8661

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8982 -0.6763 -7.5852 11.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0068 -269.2762 -275.3179 0.3481 -0.8830 0.7328

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