GENERAL INFO

Title: /fe_ch4/quartet fe-cpcm_chcl3-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216733
Program: Gaussian 16 ES64L-G16RevC.01
Author: Skjelstad, Bastian Bjerkem
Formula: C23H27Co3FeN3O12
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: -7370.41525051 Eh

Spin

S^2

S**2 before annihilation = 3.8099

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7755 -0.0575 -2.8145 5.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2209 -258.5842 -257.9326 -0.3101 10.7835 -0.2310

JOB |

Energies

Energy Value Units
SCF Done: -7370.41525051 Eh
Zero-point correction 0.503205 Eh
Thermal correction to Energy 0.546031 Eh
Thermal correction to Enthalpy 0.546975 Eh
Thermal correction to Gibbs Free Energy 0.425158 Eh
Sum of electronic and zero-point Energies -7369.912046 Eh
Sum of electronic and thermal Energies -7369.869220 Eh
Sum of electronic and thermal Enthalpies -7369.868276 Eh
Sum of electronic and thermal Free Energies -7369.990092 Eh

Spin

S^2

S**2 before annihilation = 3.8099

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7755 -0.0575 -2.8145 5.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2209 -258.5842 -257.9326 -0.3101 10.7835 -0.2310

JOB |

Energies

Energy Value Units
SCF Done: -7370.41525051 Eh

Energy Value Units
HF -7370.4152505 Eh

Spin

S^2

S**2 before annihilation = 3.8099

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7755 -0.0575 -2.8145 5.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2209 -258.5842 -257.9326 -0.3101 10.7835 -0.2310

JOB |

Energies

Energy Value Units
SCF Done: -7373.29739177 Eh

Energy Value Units
HF -7373.2973918 Eh

Spin

S^2

S**2 before annihilation = 3.8097

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0247 -0.0607 -3.0096 5.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3316 -259.7248 -258.5103 -0.3412 10.5668 -0.2099

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