GENERAL INFO

Title: /vacuum/complexes h2ofecl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16092
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: 0 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1581.10938585 Eh
Zero-point correction 0.028577 Eh
Thermal correction to Energy 0.037288 Eh
Thermal correction to Enthalpy 0.038232 Eh
Thermal correction to Gibbs Free Energy -0.008603 Eh
Sum of electronic and zero-point Energies -1581.080809 Eh
Sum of electronic and thermal Energies -1581.072098 Eh
Sum of electronic and thermal Enthalpies -1581.071154 Eh
Sum of electronic and thermal Free Energies -1581.117989 Eh

Spin

S^2

S**2 before annihilation = 8.7637

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0471 -2.1987 4.4822 4.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0343 -64.2334 -51.2689 0.0178 -0.1502 -7.1144

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