GENERAL INFO

Title: /vacuum/complexes ofecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 2 Fe 1 O 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: -1119.73405669 Eh
Zero-point correction 0.004165 Eh
Thermal correction to Energy 0.009931 Eh
Thermal correction to Enthalpy 0.010875 Eh
Thermal correction to Gibbs Free Energy -0.028442 Eh
Sum of electronic and zero-point Energies -1119.729891 Eh
Sum of electronic and thermal Energies -1119.724126 Eh
Sum of electronic and thermal Enthalpies -1119.723182 Eh
Sum of electronic and thermal Free Energies -1119.762498 Eh

Spin

S^2

S**2 before annihilation = 8.7721

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.1372 1.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6034 -67.3966 -66.3614 0.0000 0.0000 0.0000

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