GENERAL INFO

Title: /vacuum/complexes ffecl3-
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 F 1 Fe 1
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -2 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1604.63207809 Eh
Zero-point correction 0.003852 Eh
Thermal correction to Energy 0.012111 Eh
Thermal correction to Enthalpy 0.013055 Eh
Thermal correction to Gibbs Free Energy -0.033579 Eh
Sum of electronic and zero-point Energies -1604.628226 Eh
Sum of electronic and thermal Energies -1604.619967 Eh
Sum of electronic and thermal Enthalpies -1604.619023 Eh
Sum of electronic and thermal Free Energies -1604.665657 Eh

Spin

S^2

S**2 before annihilation = 6.0073

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5596 0.0223 0.5695 0.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3530 -93.6207 -83.0608 -0.0076 -0.1617 0.0115

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