GENERAL INFO

Title: /vacuum/complexes ffecl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 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: -1 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1604.67365809 Eh
Zero-point correction 0.005290 Eh
Thermal correction to Energy 0.012741 Eh
Thermal correction to Enthalpy 0.013685 Eh
Thermal correction to Gibbs Free Energy -0.030523 Eh
Sum of electronic and zero-point Energies -1604.668368 Eh
Sum of electronic and thermal Energies -1604.660917 Eh
Sum of electronic and thermal Enthalpies -1604.659973 Eh
Sum of electronic and thermal Free Energies -1604.704181 Eh

Spin

S^2

S**2 before annihilation = 8.7613

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0001 -0.3535 0.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0220 -74.0189 -71.0872 -0.0009 -0.0019 -0.0005

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