GENERAL INFO

Title: /vacuum/complexes omefecl3bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 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: -1 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1619.93555932 Eh
Zero-point correction 0.044417 Eh
Thermal correction to Energy 0.054227 Eh
Thermal correction to Enthalpy 0.055171 Eh
Thermal correction to Gibbs Free Energy 0.004954 Eh
Sum of electronic and zero-point Energies -1619.891142 Eh
Sum of electronic and thermal Energies -1619.881332 Eh
Sum of electronic and thermal Enthalpies -1619.880388 Eh
Sum of electronic and thermal Free Energies -1619.930605 Eh

Spin

S^2

S**2 before annihilation = 8.7633

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4813 0.0003 1.2746 2.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3591 -84.1071 -80.3501 0.0026 4.5040 0.0018

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