GENERAL INFO

Title: /vacuum/complexes ohfecl3-
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 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: -2 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1580.57356618 Eh
Zero-point correction 0.014325 Eh
Thermal correction to Energy 0.023376 Eh
Thermal correction to Enthalpy 0.024321 Eh
Thermal correction to Gibbs Free Energy -0.024215 Eh
Sum of electronic and zero-point Energies -1580.561305 Eh
Sum of electronic and thermal Energies -1580.552254 Eh
Sum of electronic and thermal Enthalpies -1580.551309 Eh
Sum of electronic and thermal Free Energies -1580.599845 Eh

Spin

S^2

S**2 before annihilation = 6.0085

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6048 0.0004 0.8664 1.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6173 -96.2494 -85.1224 -0.0067 2.2622 -0.0023

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