GENERAL INFO

Title: /fe_ch4/quartet feo-ch4-haa-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216737
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: -7485.99835243 Eh

Spin

S^2

S**2 before annihilation = 3.7951

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7009 -1.8187 -5.2203 9.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2928 -268.5561 -272.1183 -3.5033 5.7200 -3.0022

JOB |

Energies

Energy Value Units
SCF Done: -7485.99835243 Eh
Zero-point correction 0.546433 Eh
Thermal correction to Energy 0.593130 Eh
Thermal correction to Enthalpy 0.594074 Eh
Thermal correction to Gibbs Free Energy 0.464745 Eh
Sum of electronic and zero-point Energies -7485.451920 Eh
Sum of electronic and thermal Energies -7485.405223 Eh
Sum of electronic and thermal Enthalpies -7485.404279 Eh
Sum of electronic and thermal Free Energies -7485.533608 Eh

Spin

S^2

S**2 before annihilation = 3.7951

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7009 -1.8187 -5.2203 9.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2927 -268.5560 -272.1183 -3.5033 5.7200 -3.0022

JOB |

Energies

Energy Value Units
SCF Done: -7485.99835243 Eh

Energy Value Units
HF -7485.9983524 Eh

Spin

S^2

S**2 before annihilation = 3.7951

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7009 -1.8187 -5.2203 9.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2928 -268.5561 -272.1184 -3.5033 5.7200 -3.0022

JOB |

Energies

Energy Value Units
SCF Done: -7489.01502920 Eh

Energy Value Units
HF -7489.0150292 Eh

Spin

S^2

S**2 before annihilation = 3.7982

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0862 -1.6798 -5.4243 9.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2362 -269.6714 -273.3311 -3.0959 4.6757 -2.6042

Report data Creative Commons License
This HTML file Creative Commons License