GENERAL INFO

Title: /vacuum/complexes ofenofecl3bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 Cl 3 Fe 1 O 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: -1734.71041974 Eh
Zero-point correction 0.074905 Eh
Thermal correction to Energy 0.086137 Eh
Thermal correction to Enthalpy 0.087081 Eh
Thermal correction to Gibbs Free Energy 0.032092 Eh
Sum of electronic and zero-point Energies -1734.635514 Eh
Sum of electronic and thermal Energies -1734.624283 Eh
Sum of electronic and thermal Enthalpies -1734.623339 Eh
Sum of electronic and thermal Free Energies -1734.678327 Eh

Spin

S^2

S**2 before annihilation = 8.7640

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5200 0.0004 -0.1759 5.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2189 -82.8571 -91.7755 0.0011 0.0415 -0.0001

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