GENERAL INFO

Title: /fe_ch4/quartet fe-ch3oh-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216734
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: -7486.07927821 Eh

Spin

S^2

S**2 before annihilation = 3.8139

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6244 -1.3286 -3.1823 3.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4315 -274.0649 -272.4858 -2.1884 18.2582 -2.6901

JOB |

Energies

Energy Value Units
SCF Done: -7486.07927821 Eh
Zero-point correction 0.556427 Eh
Thermal correction to Energy 0.603645 Eh
Thermal correction to Enthalpy 0.604590 Eh
Thermal correction to Gibbs Free Energy 0.473236 Eh
Sum of electronic and zero-point Energies -7485.522851 Eh
Sum of electronic and thermal Energies -7485.475633 Eh
Sum of electronic and thermal Enthalpies -7485.474689 Eh
Sum of electronic and thermal Free Energies -7485.606042 Eh

Spin

S^2

S**2 before annihilation = 3.8139

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6244 -1.3286 -3.1823 3.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4315 -274.0649 -272.4858 -2.1884 18.2582 -2.6901

JOB |

Energies

Energy Value Units
SCF Done: -7486.07927821 Eh

Energy Value Units
HF -7486.0792782 Eh

Spin

S^2

S**2 before annihilation = 3.8139

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6244 -1.3286 -3.1823 3.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4315 -274.0649 -272.4858 -2.1884 18.2582 -2.6901

JOB |

Energies

Energy Value Units
SCF Done: -7489.08940499 Eh

Energy Value Units
HF -7489.089405 Eh

Spin

S^2

S**2 before annihilation = 3.8135

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8333 -1.2564 -3.3263 4.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9816 -275.3261 -273.5148 -1.9784 17.5763 -2.5551

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