GENERAL INFO

Title: /vacuum/complexes piridinafecl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 5 Cl 3 Fe 1 N 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: -1753.00566309 Eh
Zero-point correction 0.094948 Eh
Thermal correction to Energy 0.106526 Eh
Thermal correction to Enthalpy 0.107470 Eh
Thermal correction to Gibbs Free Energy 0.051922 Eh
Sum of electronic and zero-point Energies -1752.910715 Eh
Sum of electronic and thermal Energies -1752.899137 Eh
Sum of electronic and thermal Enthalpies -1752.898193 Eh
Sum of electronic and thermal Free Energies -1752.953741 Eh

Spin

S^2

S**2 before annihilation = 8.7642

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7796 0.1343 -0.0041 8.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7386 -88.2762 -99.1578 -0.3397 0.0049 0.0038

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