GENERAL INFO

Title: Ferrocene_staggered
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480228
Program: Gaussian 16 ES64L-G16RevC.01
Author: Marques Laranjeira, Jorge Diogo
Formula: C10H10Fe
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE - 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 D5D NOp 20

JOB |

Energies

Energy Value Units
SCF Done: -1650.29394224 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
-67.8004 -67.8004 -80.9990 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1650.29394224 Eh
Zero-point correction 0.164241 Eh
Thermal correction to Energy 0.172226 Eh
Thermal correction to Enthalpy 0.173170 Eh
Thermal correction to Gibbs Free Energy 0.133968 Eh
Sum of electronic and zero-point Energies -1650.129702 Eh
Sum of electronic and thermal Energies -1650.121716 Eh
Sum of electronic and thermal Enthalpies -1650.120772 Eh
Sum of electronic and thermal Free Energies -1650.159974 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
-67.8004 -67.8004 -80.9990 0.0000 0.0000 -0.0000

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