GENERAL INFO

Title: /vacuum/complexes sih3-fecl3bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Cl 3 Fe 1 Si 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: -1 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1796.07029021 Eh
Zero-point correction 0.026916 Eh
Thermal correction to Energy 0.036692 Eh
Thermal correction to Enthalpy 0.037636 Eh
Thermal correction to Gibbs Free Energy -0.012300 Eh
Sum of electronic and zero-point Energies -1796.043375 Eh
Sum of electronic and thermal Energies -1796.033598 Eh
Sum of electronic and thermal Enthalpies -1796.032654 Eh
Sum of electronic and thermal Free Energies -1796.082590 Eh

Spin

S^2

S**2 before annihilation = 8.7630

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8243 0.0149 0.0022 0.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0792 -88.0739 -88.0633 0.0602 0.0176 0.0012

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