GENERAL INFO

Title: /fe_ch4/doublet feoh-ch3-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216742
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: -7486.01213414 Eh

Spin

S^2

S**2 before annihilation = 1.7911

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2185 -1.7094 -5.6316 9.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0297 -269.6157 -275.6072 -3.2389 7.6191 -1.9675

JOB |

Energies

Energy Value Units
SCF Done: -7486.01213414 Eh
Zero-point correction 0.549101 Eh
Thermal correction to Energy 0.597522 Eh
Thermal correction to Enthalpy 0.598467 Eh
Thermal correction to Gibbs Free Energy 0.465990 Eh
Sum of electronic and zero-point Energies -7485.463033 Eh
Sum of electronic and thermal Energies -7485.414612 Eh
Sum of electronic and thermal Enthalpies -7485.413668 Eh
Sum of electronic and thermal Free Energies -7485.546144 Eh

Spin

S^2

S**2 before annihilation = 1.7911

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2185 -1.7094 -5.6316 9.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0297 -269.6156 -275.6072 -3.2389 7.6191 -1.9675

JOB |

Energies

Energy Value Units
SCF Done: -7486.01213414 Eh

Energy Value Units
HF -7486.0121341 Eh

Spin

S^2

S**2 before annihilation = 1.7911

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2185 -1.7094 -5.6317 9.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0297 -269.6157 -275.6072 -3.2389 7.6191 -1.9675

JOB |

Energies

Energy Value Units
SCF Done: -7489.03110222 Eh

Energy Value Units
HF -7489.0311022 Eh

Spin

S^2

S**2 before annihilation = 1.7927

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5390 -1.6261 -5.7430 9.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8657 -270.8080 -276.5592 -3.1424 6.8260 -1.6424

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