GENERAL INFO

Title: /vacuum/complexes hfecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 Cl 2 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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -1044.96613188 Eh
Zero-point correction 0.007276 Eh
Thermal correction to Energy 0.012413 Eh
Thermal correction to Enthalpy 0.013357 Eh
Thermal correction to Gibbs Free Energy -0.023828 Eh
Sum of electronic and zero-point Energies -1044.958856 Eh
Sum of electronic and thermal Energies -1044.953719 Eh
Sum of electronic and thermal Enthalpies -1044.952774 Eh
Sum of electronic and thermal Free Energies -1044.989960 Eh

Spin

S^2

S**2 before annihilation = 8.7622

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.8827 0.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4312 -47.8089 -44.1307 0.0000 0.0000 0.0000

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