GENERAL INFO

Title: /fe fe_6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216762
Program: Gaussian 16 ES64L-G16RevC.01
Author: Skjelstad, Bastian Bjerkem
Formula: C23H27Co3FeN3O13
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 6

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: -7445.49695903 Eh

Spin

S^2

S**2 before annihilation = 8.8426

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3474 -0.7173 -4.9598 10.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8725 -257.5060 -263.3207 -0.3826 0.1583 5.2635

JOB |

Energies

Energy Value Units
SCF Done: -7445.49695903 Eh
Zero-point correction 0.504713 Eh
Thermal correction to Energy 0.549340 Eh
Thermal correction to Enthalpy 0.550284 Eh
Thermal correction to Gibbs Free Energy 0.424737 Eh
Sum of electronic and zero-point Energies -7444.992246 Eh
Sum of electronic and thermal Energies -7444.947619 Eh
Sum of electronic and thermal Enthalpies -7444.946675 Eh
Sum of electronic and thermal Free Energies -7445.072222 Eh

Spin

S^2

S**2 before annihilation = 8.8426

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3474 -0.7173 -4.9598 10.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8724 -257.5059 -263.3206 -0.3826 0.1583 5.2635

JOB |

Energies

Energy Value Units
SCF Done: -7445.49695903 Eh

Energy Value Units
HF -7445.496959 Eh

Spin

S^2

S**2 before annihilation = 8.8426

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3474 -0.7173 -4.9598 10.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8725 -257.5060 -263.3207 -0.3826 0.1583 5.2635

JOB |

Energies

Energy Value Units
SCF Done: -7448.47203305 Eh

Energy Value Units
HF -7448.4720331 Eh

Spin

S^2

S**2 before annihilation = 8.8489

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7304 -0.6940 -5.2549 11.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4736 -257.9041 -264.2147 -0.5230 -0.6825 5.4938

Report data Creative Commons License
This HTML file Creative Commons License