GENERAL INFO

Title: /vacuum/complexes sih3-fecl3-bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16814
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: -2 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1796.03396912 Eh
Zero-point correction 0.025033 Eh
Thermal correction to Energy 0.035375 Eh
Thermal correction to Enthalpy 0.036320 Eh
Thermal correction to Gibbs Free Energy -0.015345 Eh
Sum of electronic and zero-point Energies -1796.008936 Eh
Sum of electronic and thermal Energies -1795.998594 Eh
Sum of electronic and thermal Enthalpies -1795.997650 Eh
Sum of electronic and thermal Free Energies -1796.049314 Eh

Spin

S^2

S**2 before annihilation = 6.0119

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6038 0.7012 -0.0126 0.9254

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6505 -106.9737 -105.5685 -1.7617 -0.0036 0.0013

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