GENERAL INFO

Title: /vacuum/complexes ffecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 2 F 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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -1144.28487495 Eh
Zero-point correction 0.004242 Eh
Thermal correction to Energy 0.009909 Eh
Thermal correction to Enthalpy 0.010853 Eh
Thermal correction to Gibbs Free Energy -0.028372 Eh
Sum of electronic and zero-point Energies -1144.280633 Eh
Sum of electronic and thermal Energies -1144.274966 Eh
Sum of electronic and thermal Enthalpies -1144.274022 Eh
Sum of electronic and thermal Free Energies -1144.313247 Eh

Spin

S^2

S**2 before annihilation = 8.7631

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.5540 0.5540

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4287 -49.2685 -51.7942 0.0000 0.0000 0.0000

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