GENERAL INFO

Title: fecl2-H2eta1_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H2Cl2Fe
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: 1 6

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1045.39428888 Eh
Zero-point correction 0.011877 Eh
Thermal correction to Energy 0.016749 Eh
Thermal correction to Enthalpy 0.017693 Eh
Thermal correction to Gibbs Free Energy -0.019989 Eh
Sum of electronic and zero-point Energies -1045.382412 Eh
Sum of electronic and thermal Energies -1045.377540 Eh
Sum of electronic and thermal Enthalpies -1045.376596 Eh
Sum of electronic and thermal Free Energies -1045.414278 Eh

Spin

S^2

S**2 before annihilation = 8.7629

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1520 -4.4531 -0.0400 4.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3444 -34.4615 -42.7546 -0.0094 -1.4032 -0.0005

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