GENERAL INFO

Title: /fe_ch4/sextet feoh-ch3-6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216730
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: -7485.99792183 Eh

Spin

S^2

S**2 before annihilation = 8.8331

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3694 -1.6182 -5.1024 9.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1346 -270.3084 -276.0668 -3.4227 7.3520 -1.5650

JOB |

Energies

Energy Value Units
SCF Done: -7485.99792183 Eh
Zero-point correction 0.547230 Eh
Thermal correction to Energy 0.596503 Eh
Thermal correction to Enthalpy 0.597447 Eh
Thermal correction to Gibbs Free Energy 0.461544 Eh
Sum of electronic and zero-point Energies -7485.450692 Eh
Sum of electronic and thermal Energies -7485.401419 Eh
Sum of electronic and thermal Enthalpies -7485.400475 Eh
Sum of electronic and thermal Free Energies -7485.536378 Eh

Spin

S^2

S**2 before annihilation = 8.8331

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3694 -1.6182 -5.1024 9.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1346 -270.3084 -276.0667 -3.4227 7.3521 -1.5650

JOB |

Energies

Energy Value Units
SCF Done: -7485.99792183 Eh

Energy Value Units
HF -7485.9979218 Eh

Spin

S^2

S**2 before annihilation = 8.8331

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3694 -1.6182 -5.1024 9.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1344 -270.3084 -276.0667 -3.4227 7.3521 -1.5650

JOB |

Energies

Energy Value Units
SCF Done: -7489.01695753 Eh

Energy Value Units
HF -7489.0169575 Eh

Spin

S^2

S**2 before annihilation = 8.8352

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7192 -1.5468 -5.2473 9.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9177 -271.2698 -277.3058 -3.3900 6.5746 -1.2941

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