GENERAL INFO

Title: /vacuum/complexes cofecl3-
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 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 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1618.12815106 Eh
Zero-point correction 0.009338 Eh
Thermal correction to Energy 0.018974 Eh
Thermal correction to Enthalpy 0.019918 Eh
Thermal correction to Gibbs Free Energy -0.031272 Eh
Sum of electronic and zero-point Energies -1618.118813 Eh
Sum of electronic and thermal Energies -1618.109177 Eh
Sum of electronic and thermal Enthalpies -1618.108233 Eh
Sum of electronic and thermal Free Energies -1618.159423 Eh

Spin

S^2

S**2 before annihilation = 6.0328

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0855 -1.4400 3.2142 3.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7909 -86.2726 -71.7175 -0.2177 1.3051 -3.3643

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