GENERAL INFO

Title: /vacuum/complexes ifecl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 I 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: -1 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1516.25762944 Eh
Zero-point correction 0.004035 Eh
Thermal correction to Energy 0.012161 Eh
Thermal correction to Enthalpy 0.013105 Eh
Thermal correction to Gibbs Free Energy -0.034695 Eh
Sum of electronic and zero-point Energies -1516.253594 Eh
Sum of electronic and thermal Energies -1516.245468 Eh
Sum of electronic and thermal Enthalpies -1516.244524 Eh
Sum of electronic and thermal Free Energies -1516.292325 Eh

Spin

S^2

S**2 before annihilation = 8.7640

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8559 0.0017 -0.0002 2.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0808 -90.0179 -90.0069 -0.0077 0.0014 0.0003

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