GENERAL INFO

Title: /fe_ch4/quartet feoh-ch3-or-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216735
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: -7486.00006326 Eh

Spin

S^2

S**2 before annihilation = 3.8369

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5629 0.4165 -4.8347 7.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3103 -269.9867 -272.8632 0.8603 11.9138 -0.7538

JOB |

Energies

Energy Value Units
SCF Done: -7486.00006326 Eh
Zero-point correction 0.549121 Eh
Thermal correction to Energy 0.596914 Eh
Thermal correction to Enthalpy 0.597858 Eh
Thermal correction to Gibbs Free Energy 0.464560 Eh
Sum of electronic and zero-point Energies -7485.450942 Eh
Sum of electronic and thermal Energies -7485.403149 Eh
Sum of electronic and thermal Enthalpies -7485.402205 Eh
Sum of electronic and thermal Free Energies -7485.535504 Eh

Spin

S^2

S**2 before annihilation = 3.8369

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5629 0.4165 -4.8347 7.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3103 -269.9867 -272.8632 0.8603 11.9138 -0.7538

JOB |

Energies

Energy Value Units
SCF Done: -7486.00006326 Eh

Energy Value Units
HF -7486.0000633 Eh

Spin

S^2

S**2 before annihilation = 3.8369

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5629 0.4165 -4.8347 7.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3103 -269.9867 -272.8632 0.8603 11.9138 -0.7538

JOB |

Energies

Energy Value Units
SCF Done: -7489.01954442 Eh

Energy Value Units
HF -7489.0195444 Eh

Spin

S^2

S**2 before annihilation = 3.8318

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3161 0.3924 -5.3034 8.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7677 -270.7104 -275.2880 1.1840 9.1698 -0.8721

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