GENERAL INFO

Title: Fc_0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320880
Program: Gaussian 09 AM64L-G09RevB.01
Author: Garrido Barros, Pablo
Formula: C10H10Fe
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -1651.00516248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -0.0017 0.0004 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4687 -66.4764 -82.4737 0.0105 0.0186 0.0131

JOB |

Energies

Energy Value Units
SCF Done: -1651.00516248 Eh
Zero-point correction 0.165108 Eh
Thermal correction to Energy 0.174010 Eh
Thermal correction to Enthalpy 0.174954 Eh
Thermal correction to Gibbs Free Energy 0.130197 Eh
Sum of electronic and zero-point Energies -1650.840055 Eh
Sum of electronic and thermal Energies -1650.831153 Eh
Sum of electronic and thermal Enthalpies -1650.830209 Eh
Sum of electronic and thermal Free Energies -1650.874965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -0.0017 0.0003 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4687 -66.4764 -82.4737 0.0105 0.0186 0.0131

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