GENERAL INFO

Title: /vacuum/complexes ohfecl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 Cl 3 Fe 1 O 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: -1 6

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1580.62750121 Eh
Zero-point correction 0.015508 Eh
Thermal correction to Energy 0.023874 Eh
Thermal correction to Enthalpy 0.024818 Eh
Thermal correction to Gibbs Free Energy -0.021433 Eh
Sum of electronic and zero-point Energies -1580.611993 Eh
Sum of electronic and thermal Energies -1580.603627 Eh
Sum of electronic and thermal Enthalpies -1580.602683 Eh
Sum of electronic and thermal Free Energies -1580.648934 Eh

Spin

S^2

S**2 before annihilation = 8.7624

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7171 1.4562 0.0000 1.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7784 -67.7457 -77.4069 -0.0286 0.0000 0.0000

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