GENERAL INFO

Title: /vacuum/complexes hefecl3-bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16985
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: -1 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1507.71533987 Eh
Zero-point correction 0.003129 Eh
Thermal correction to Energy 0.011971 Eh
Thermal correction to Enthalpy 0.012915 Eh
Thermal correction to Gibbs Free Energy -0.038037 Eh
Sum of electronic and zero-point Energies -1507.712211 Eh
Sum of electronic and thermal Energies -1507.703369 Eh
Sum of electronic and thermal Enthalpies -1507.702425 Eh
Sum of electronic and thermal Free Energies -1507.753377 Eh

Spin

S^2

S**2 before annihilation = 6.0140

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0083 0.0052 0.4703 0.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8284 -75.8146 -57.8152 -0.0005 0.0414 0.0609

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