GENERAL INFO

Title: /vacuum/complexes h2fecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 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: 1 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1045.24323401 Eh
Zero-point correction 0.015484 Eh
Thermal correction to Energy 0.021881 Eh
Thermal correction to Enthalpy 0.022825 Eh
Thermal correction to Gibbs Free Energy -0.018243 Eh
Sum of electronic and zero-point Energies -1045.227750 Eh
Sum of electronic and thermal Energies -1045.221353 Eh
Sum of electronic and thermal Enthalpies -1045.220409 Eh
Sum of electronic and thermal Free Energies -1045.261477 Eh

Spin

S^2

S**2 before annihilation = 8.7687

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.6259 -0.0009 3.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2587 -30.5542 -36.7394 0.0002 0.0000 0.0009

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