GENERAL INFO

Title: /vacuum/complexes smefecl3-bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Cl 3 Fe 1 S 1
Calculation type: Single point TS
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: -1942.87891456 Eh
Zero-point correction 0.040642 Eh
Thermal correction to Energy 0.051653 Eh
Thermal correction to Enthalpy 0.052598 Eh
Thermal correction to Gibbs Free Energy -0.001329 Eh
Sum of electronic and zero-point Energies -1942.838272 Eh
Sum of electronic and thermal Energies -1942.827261 Eh
Sum of electronic and thermal Enthalpies -1942.826317 Eh
Sum of electronic and thermal Free Energies -1942.880244 Eh

Spin

S^2

S**2 before annihilation = 6.0105

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8968 0.0788 0.2605 2.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6282 -111.2288 -110.3123 0.5729 -0.4198 -0.0498

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