GENERAL INFO

Title: /vacuum/complexes fenilclfecl3bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 4 Cl 4 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 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2196.02840645 Eh
Zero-point correction 0.083266 Eh
Thermal correction to Energy 0.096267 Eh
Thermal correction to Enthalpy 0.097211 Eh
Thermal correction to Gibbs Free Energy 0.037488 Eh
Sum of electronic and zero-point Energies -2195.945140 Eh
Sum of electronic and thermal Energies -2195.932140 Eh
Sum of electronic and thermal Enthalpies -2195.931196 Eh
Sum of electronic and thermal Free Energies -2195.990919 Eh

Spin

S^2

S**2 before annihilation = 8.7625

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7517 0.0488 -0.0015 5.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5300 -114.0678 -121.3237 -0.0637 -0.0008 -0.0054

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