GENERAL INFO

Title: /fe_ch4/doublet feo-ch4-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216744
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 2

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: -7486.01724726 Eh

Spin

S^2

S**2 before annihilation = 0.8034

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7857 -0.7679 -6.3709 10.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8761 -269.6235 -276.4026 1.7175 4.7675 -0.7824

JOB |

Energies

Energy Value Units
SCF Done: -7486.01724726 Eh
Zero-point correction 0.553119 Eh
Thermal correction to Energy 0.601329 Eh
Thermal correction to Enthalpy 0.602273 Eh
Thermal correction to Gibbs Free Energy 0.468706 Eh
Sum of electronic and zero-point Energies -7485.464128 Eh
Sum of electronic and thermal Energies -7485.415918 Eh
Sum of electronic and thermal Enthalpies -7485.414974 Eh
Sum of electronic and thermal Free Energies -7485.548541 Eh

Spin

S^2

S**2 before annihilation = 0.8034

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7857 -0.7679 -6.3708 10.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8763 -269.6236 -276.4027 1.7175 4.7675 -0.7824

JOB |

Energies

Energy Value Units
SCF Done: -7486.01724726 Eh

Energy Value Units
HF -7486.0186941 Eh

Spin

S^2

S**2 before annihilation = 0.8034

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9730 -0.7821 -6.4210 10.2670

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0941 -269.4244 -276.4716 1.6641 4.5565 -0.8415

JOB |

Energies

Energy Value Units
SCF Done: -7489.03689949 Eh

Energy Value Units
HF -7489.0368995 Eh

Spin

S^2

S**2 before annihilation = 1.1765

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1941 -0.8078 -6.5698 10.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6439 -270.5053 -277.5111 1.7816 3.9002 -0.9005

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