GENERAL INFO

Title: /fe_ch4/quartet feoh-ch3-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216736
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 4

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: -7486.01179328 Eh

Spin

S^2

S**2 before annihilation = 3.8021

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3007 -1.5139 -5.8329 9.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9079 -269.6556 -276.2175 -2.7245 7.2974 -1.3306

JOB |

Energies

Energy Value Units
SCF Done: -7486.01179328 Eh
Zero-point correction 0.549140 Eh
Thermal correction to Energy 0.597609 Eh
Thermal correction to Enthalpy 0.598553 Eh
Thermal correction to Gibbs Free Energy 0.465194 Eh
Sum of electronic and zero-point Energies -7485.462653 Eh
Sum of electronic and thermal Energies -7485.414185 Eh
Sum of electronic and thermal Enthalpies -7485.413240 Eh
Sum of electronic and thermal Free Energies -7485.546599 Eh

Spin

S^2

S**2 before annihilation = 3.8021

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3007 -1.5139 -5.8329 9.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9079 -269.6556 -276.2175 -2.7245 7.2974 -1.3306

JOB |

Energies

Energy Value Units
SCF Done: -7486.01179328 Eh

Energy Value Units
HF -7486.0117933 Eh

Spin

S^2

S**2 before annihilation = 3.8021

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3007 -1.5139 -5.8329 9.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9080 -269.6556 -276.2176 -2.7245 7.2974 -1.3306

JOB |

Energies

Energy Value Units
SCF Done: -7489.03088615 Eh

Energy Value Units
HF -7489.0308861 Eh

Spin

S^2

S**2 before annihilation = 3.8033

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6249 -1.4489 -5.9386 9.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8139 -270.7534 -277.1253 -2.6784 6.5027 -1.0309

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