GENERAL INFO

Title: /fe_ch4/doublet feo-ch4-haa-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216743
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: -7486.00248186 Eh

Spin

S^2

S**2 before annihilation = 1.5561

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2944 -2.4103 -5.0594 8.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6536 -270.3110 -272.5767 -5.3207 9.5977 -2.8181

JOB |

Energies

Energy Value Units
SCF Done: -7486.00248186 Eh
Zero-point correction 0.546672 Eh
Thermal correction to Energy 0.593378 Eh
Thermal correction to Enthalpy 0.594322 Eh
Thermal correction to Gibbs Free Energy 0.464423 Eh
Sum of electronic and zero-point Energies -7485.455810 Eh
Sum of electronic and thermal Energies -7485.409104 Eh
Sum of electronic and thermal Enthalpies -7485.408160 Eh
Sum of electronic and thermal Free Energies -7485.538059 Eh

Spin

S^2

S**2 before annihilation = 1.5561

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2944 -2.4103 -5.0594 8.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6536 -270.3110 -272.5767 -5.3207 9.5977 -2.8181

JOB |

Energies

Energy Value Units
SCF Done: -7486.00248186 Eh

Energy Value Units
HF -7486.0024819 Eh

Spin

S^2

S**2 before annihilation = 1.5561

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2944 -2.4103 -5.0594 8.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6536 -270.3109 -272.5767 -5.3206 9.5977 -2.8180

JOB |

Energies

Energy Value Units
SCF Done: -7489.01885264 Eh

Energy Value Units
HF -7489.0188526 Eh

Spin

S^2

S**2 before annihilation = 1.5597

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5407 -2.3207 -5.1748 8.6571

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1873 -271.5244 -273.6948 -5.1249 8.9788 -2.4364

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