GENERAL INFO

Title: /vacuum/complexes ifecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 2 I 1 Fe 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: 0 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1055.86953432 Eh
Zero-point correction 0.002999 Eh
Thermal correction to Energy 0.009241 Eh
Thermal correction to Enthalpy 0.010185 Eh
Thermal correction to Gibbs Free Energy -0.033320 Eh
Sum of electronic and zero-point Energies -1055.866536 Eh
Sum of electronic and thermal Energies -1055.860294 Eh
Sum of electronic and thermal Enthalpies -1055.859350 Eh
Sum of electronic and thermal Free Energies -1055.902854 Eh

Spin

S^2

S**2 before annihilation = 8.7670

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0886 -0.0001 0.0000 1.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0589 -66.7106 -58.7710 0.0002 0.0000 0.0000

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