GENERAL INFO

Title: /vacuum/complexes cchfecl3-bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 1 Cl 3 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: -2 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1581.48563878 Eh
Zero-point correction 0.019244 Eh
Thermal correction to Energy 0.029185 Eh
Thermal correction to Enthalpy 0.030129 Eh
Thermal correction to Gibbs Free Energy -0.020134 Eh
Sum of electronic and zero-point Energies -1581.466395 Eh
Sum of electronic and thermal Energies -1581.456454 Eh
Sum of electronic and thermal Enthalpies -1581.455509 Eh
Sum of electronic and thermal Free Energies -1581.505772 Eh

Spin

S^2

S**2 before annihilation = 6.0113

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9590 -0.3436 0.0277 1.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3519 -100.3220 -101.0302 -3.5481 0.2415 -0.1445

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