GENERAL INFO

Title: /vacuum/complexes xefecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 2 Fe 1 Xe 1
Calculation type: Single point TS
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -1059.62485221 Eh
Zero-point correction 0.002807 Eh
Thermal correction to Energy 0.009283 Eh
Thermal correction to Enthalpy 0.010227 Eh
Thermal correction to Gibbs Free Energy -0.034304 Eh
Sum of electronic and zero-point Energies -1059.622046 Eh
Sum of electronic and thermal Energies -1059.615569 Eh
Sum of electronic and thermal Enthalpies -1059.614625 Eh
Sum of electronic and thermal Free Energies -1059.659156 Eh

Spin

S^2

S**2 before annihilation = 8.7676

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.3219 0.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2969 -53.1828 -42.7882 0.0000 0.0000 0.0000

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