GENERAL INFO

Title: /fe_c6h12/quartet feo-c6h12-haa-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216704
Program: Gaussian 16 ES64L-G16RevB.01
Author: Skjelstad, Bastian Bjerkem
Formula: C29H39Co3FeN3O13
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 CycloHexane
Eps= 2.016500
Eps(inf)= 2.035188

JOB |

Energies

Energy Value Units
SCF Done: -7681.25297308 Eh

Spin

S^2

S**2 before annihilation = 3.7954

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5853 -0.3244 -1.4195 6.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3845 -302.9710 -293.0235 1.3554 9.3783 -1.3078

JOB |

Energies

Energy Value Units
SCF Done: -7681.25297308 Eh
Zero-point correction 0.670348 Eh
Thermal correction to Energy 0.721525 Eh
Thermal correction to Enthalpy 0.722469 Eh
Thermal correction to Gibbs Free Energy 0.579789 Eh
Sum of electronic and zero-point Energies -7680.582625 Eh
Sum of electronic and thermal Energies -7680.531448 Eh
Sum of electronic and thermal Enthalpies -7680.530504 Eh
Sum of electronic and thermal Free Energies -7680.673184 Eh

Spin

S^2

S**2 before annihilation = 3.7954

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5853 -0.3244 -1.4195 6.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3845 -302.9710 -293.0235 1.3554 9.3783 -1.3078

JOB |

Energies

Energy Value Units
SCF Done: -7681.25297308 Eh

Energy Value Units
HF -7681.2529731 Eh

Spin

S^2

S**2 before annihilation = 3.7954

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5853 -0.3244 -1.4195 6.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3845 -302.9710 -293.0235 1.3554 9.3783 -1.3078

JOB |

Energies

Energy Value Units
SCF Done: -7684.46621433 Eh

Energy Value Units
HF -7684.4662143 Eh

Spin

S^2

S**2 before annihilation = 3.7979

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7157 -0.2900 -1.3883 6.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.6108 -304.2384 -293.7801 1.5391 9.0763 -1.3200

Report data Creative Commons License
This HTML file Creative Commons License