GENERAL INFO

Title: /vacuum/complexes pcl3fecl3-bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 6 Fe 1 P 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: -3226.81948159 Eh
Zero-point correction 0.007858 Eh
Thermal correction to Energy 0.020750 Eh
Thermal correction to Enthalpy 0.021694 Eh
Thermal correction to Gibbs Free Energy -0.039000 Eh
Sum of electronic and zero-point Energies -3226.811624 Eh
Sum of electronic and thermal Energies -3226.798732 Eh
Sum of electronic and thermal Enthalpies -3226.797787 Eh
Sum of electronic and thermal Free Energies -3226.858482 Eh

Spin

S^2

S**2 before annihilation = 6.0141

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6205 0.0147 0.0930 5.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9747 -127.2459 -110.0988 -0.0178 -0.4079 -0.0196

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