GENERAL INFO

Title: /vacuum/complexes hefecl3bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 He 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: 0 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1507.55404544 Eh
Zero-point correction 0.003840 Eh
Thermal correction to Energy 0.012298 Eh
Thermal correction to Enthalpy 0.013242 Eh
Thermal correction to Gibbs Free Energy -0.035211 Eh
Sum of electronic and zero-point Energies -1507.550205 Eh
Sum of electronic and thermal Energies -1507.541748 Eh
Sum of electronic and thermal Enthalpies -1507.540803 Eh
Sum of electronic and thermal Free Energies -1507.589257 Eh

Spin

S^2

S**2 before annihilation = 8.7651

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 0.0001 0.1939 0.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8356 -58.8296 -51.6142 -0.0006 -0.0041 -0.0040

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