GENERAL INFO

Title: /vacuum/complexes fenilclfecl3-bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 4 Cl 4 Fe 1
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -2 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2195.99609444 Eh
Zero-point correction 0.081174 Eh
Thermal correction to Energy 0.094940 Eh
Thermal correction to Enthalpy 0.095884 Eh
Thermal correction to Gibbs Free Energy 0.033800 Eh
Sum of electronic and zero-point Energies -2195.914920 Eh
Sum of electronic and thermal Energies -2195.901154 Eh
Sum of electronic and thermal Enthalpies -2195.900210 Eh
Sum of electronic and thermal Free Energies -2195.962294 Eh

Spin

S^2

S**2 before annihilation = 6.0101

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9894 -0.3986 0.0229 10.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0726 -134.8627 -140.4792 0.5486 -0.0287 -0.3667

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