GENERAL INFO

Title: /vacuum/complexes h2ofecl3-
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 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 5

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1581.24457480 Eh
Zero-point correction 0.028064 Eh
Thermal correction to Energy 0.036916 Eh
Thermal correction to Enthalpy 0.037860 Eh
Thermal correction to Gibbs Free Energy -0.009268 Eh
Sum of electronic and zero-point Energies -1581.216511 Eh
Sum of electronic and thermal Energies -1581.207659 Eh
Sum of electronic and thermal Enthalpies -1581.206714 Eh
Sum of electronic and thermal Free Energies -1581.253843 Eh

Spin

S^2

S**2 before annihilation = 6.0083

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5298 -1.1842 0.0000 2.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2197 -82.2239 -82.6547 -4.2419 0.0000 0.0000

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