GENERAL INFO

Title: /vacuum/complexes ofeco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 Fe 1 O 5
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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -652.426692775 Eh
Zero-point correction 0.032807 Eh
Thermal correction to Energy 0.042689 Eh
Thermal correction to Enthalpy 0.043634 Eh
Thermal correction to Gibbs Free Energy -0.004675 Eh
Sum of electronic and zero-point Energies -652.393885 Eh
Sum of electronic and thermal Energies -652.384003 Eh
Sum of electronic and thermal Enthalpies -652.383059 Eh
Sum of electronic and thermal Free Energies -652.431368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0092 -3.7316 3.7851 5.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9558 -123.8484 -121.2460 0.0170 -0.0182 7.8617

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