GENERAL INFO

Title: /vacuum/complexes pcl3fecl3bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16870
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: 0 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3226.66666206 Eh
Zero-point correction 0.009623 Eh
Thermal correction to Energy 0.022461 Eh
Thermal correction to Enthalpy 0.023406 Eh
Thermal correction to Gibbs Free Energy -0.036307 Eh
Sum of electronic and zero-point Energies -3226.657039 Eh
Sum of electronic and thermal Energies -3226.644201 Eh
Sum of electronic and thermal Enthalpies -3226.643257 Eh
Sum of electronic and thermal Free Energies -3226.702969 Eh

Spin

S^2

S**2 before annihilation = 8.7693

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4861 0.0115 0.0011 3.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7938 -108.2759 -108.2734 0.0296 -0.0006 -0.0011

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