GENERAL INFO

Title: /vacuum/complexes ffeco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 F 1 Fe 1 O 4
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -677.253894185 Eh
Zero-point correction 0.034253 Eh
Thermal correction to Energy 0.045444 Eh
Thermal correction to Enthalpy 0.046388 Eh
Thermal correction to Gibbs Free Energy -0.004412 Eh
Sum of electronic and zero-point Energies -677.219641 Eh
Sum of electronic and thermal Energies -677.208451 Eh
Sum of electronic and thermal Enthalpies -677.207506 Eh
Sum of electronic and thermal Free Energies -677.258306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0254 0.0268 3.1724 3.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1103 -77.0974 -83.5695 0.0006 0.0630 -0.0675

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