GENERAL INFO

Title: /vacuum/complexes sih3-fecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Cl 2 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: 0 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1335.68414460 Eh
Zero-point correction 0.025979 Eh
Thermal correction to Energy 0.034078 Eh
Thermal correction to Enthalpy 0.035022 Eh
Thermal correction to Gibbs Free Energy -0.011502 Eh
Sum of electronic and zero-point Energies -1335.658166 Eh
Sum of electronic and thermal Energies -1335.650066 Eh
Sum of electronic and thermal Enthalpies -1335.649122 Eh
Sum of electronic and thermal Free Energies -1335.695647 Eh

Spin

S^2

S**2 before annihilation = 8.7632

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1524 -0.0620 -1.1410 2.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2130 -64.4004 -53.8565 0.2097 -0.6369 -0.0178

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