GENERAL INFO

Title: GEOM10_Ferrocenium
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5289
Program: Gaussian 16 ES64L-G16RevA.03
Author: montilla, marc
Formula: C10H10Fe
Calculation type: Geometry optimization Minimum
Method(s): UBP86 - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

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: -1650.47017167 Eh

Spin

S^2

S**2 before annihilation = 0.7650

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
-56.6700 -62.8190 -56.9360 -0.2131 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1650.47017167 Eh
Zero-point correction 0.164179 Eh
Thermal correction to Energy 0.172056 Eh
Thermal correction to Enthalpy 0.173000 Eh
Thermal correction to Gibbs Free Energy 0.131399 Eh
Sum of electronic and zero-point Energies -1650.305992 Eh
Sum of electronic and thermal Energies -1650.298116 Eh
Sum of electronic and thermal Enthalpies -1650.297172 Eh
Sum of electronic and thermal Free Energies -1650.338772 Eh

Spin

S^2

S**2 before annihilation = 0.7650

IR spectrum

Selected frequency:

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
-56.6700 -62.8190 -56.9360 -0.2131 0.0000 0.0000

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