GENERAL INFO

Title: Iron_pentacarbonyl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480229
Program: Gaussian 16 ES64L-G16RevC.01
Author: Marques Laranjeira, Jorge Diogo
Formula: C5FeO5
Calculation type: Single point Minimum
Method(s): RPBEPBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group D3H NOp 12

JOB |

Energies

Energy Value Units
SCF Done: -1829.95072044 Eh
Zero-point correction 0.041596 Eh
Thermal correction to Energy 0.053318 Eh
Thermal correction to Enthalpy 0.054262 Eh
Thermal correction to Gibbs Free Energy 0.003636 Eh
Sum of electronic and zero-point Energies -1829.909125 Eh
Sum of electronic and thermal Energies -1829.897402 Eh
Sum of electronic and thermal Enthalpies -1829.896458 Eh
Sum of electronic and thermal Free Energies -1829.947084 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
-71.5023 -71.5023 -70.0008 0.0000 -0.0000 0.0000

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