GENERAL INFO

Title: /vacuum/complexes sime3fecl3-bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Cl 3 Fe 1 Si 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: -1914.01048471 Eh
Zero-point correction 0.111728 Eh
Thermal correction to Energy 0.127437 Eh
Thermal correction to Enthalpy 0.128381 Eh
Thermal correction to Gibbs Free Energy 0.063664 Eh
Sum of electronic and zero-point Energies -1913.898757 Eh
Sum of electronic and thermal Energies -1913.883048 Eh
Sum of electronic and thermal Enthalpies -1913.882104 Eh
Sum of electronic and thermal Free Energies -1913.946821 Eh

Spin

S^2

S**2 before annihilation = 6.0137

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3236 0.0000 -0.4521 5.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1728 -130.7742 -129.8003 0.0000 -1.3081 0.0000

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