GENERAL INFO

Title: GEOM11_Ferrocene
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5288
Program: Gaussian 16 ES64L-G16RevA.03
Author: montilla, marc
Formula: C10H10Fe
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C2H NOp 4

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent 2,2,2-TriFluoroEthanol
Eps= 26.726000
Eps(inf)= 1.665906

JOB |

Energies

Energy Value Units
SCF Done: -1650.65660614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4685 -80.2712 -67.0056 2.4859 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1650.65660614 Eh
Zero-point correction 0.163837 Eh
Thermal correction to Energy 0.171884 Eh
Thermal correction to Enthalpy 0.172828 Eh
Thermal correction to Gibbs Free Energy 0.131962 Eh
Sum of electronic and zero-point Energies -1650.492769 Eh
Sum of electronic and thermal Energies -1650.484722 Eh
Sum of electronic and thermal Enthalpies -1650.483778 Eh
Sum of electronic and thermal Free Energies -1650.524644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4685 -80.2712 -67.0056 2.4859 0.0000 0.0000

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