GENERAL INFO

Title: /fe_ch4/quartet feo-ch4-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216738
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: -7486.03322151 Eh

Spin

S^2

S**2 before annihilation = 3.8073

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8772 -0.7236 -5.8532 10.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1924 -268.3036 -272.8280 1.3050 2.5932 -0.7394

JOB |

Energies

Energy Value Units
SCF Done: -7486.03322151 Eh
Zero-point correction 0.553014 Eh
Thermal correction to Energy 0.601089 Eh
Thermal correction to Enthalpy 0.602033 Eh
Thermal correction to Gibbs Free Energy 0.468384 Eh
Sum of electronic and zero-point Energies -7485.480207 Eh
Sum of electronic and thermal Energies -7485.432132 Eh
Sum of electronic and thermal Enthalpies -7485.431188 Eh
Sum of electronic and thermal Free Energies -7485.564838 Eh

Spin

S^2

S**2 before annihilation = 3.8073

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8772 -0.7236 -5.8532 10.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1924 -268.3037 -272.8280 1.3050 2.5932 -0.7394

JOB |

Energies

Energy Value Units
SCF Done: -7486.03322151 Eh

Energy Value Units
HF -7489.0520982 Eh

Spin

S^2

S**2 before annihilation = 3.8129

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2406 -0.7549 -6.0633 11.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0082 -269.1328 -273.8689 1.3693 1.6157 -0.8717

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