GENERAL INFO

Title: /vacuum/complexes h2ofecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 Cl 2 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1120.55404770 Eh
Zero-point correction 0.027196 Eh
Thermal correction to Energy 0.034108 Eh
Thermal correction to Enthalpy 0.035052 Eh
Thermal correction to Gibbs Free Energy -0.007578 Eh
Sum of electronic and zero-point Energies -1120.526851 Eh
Sum of electronic and thermal Energies -1120.519940 Eh
Sum of electronic and thermal Enthalpies -1120.518996 Eh
Sum of electronic and thermal Free Energies -1120.561626 Eh

Spin

S^2

S**2 before annihilation = 8.7658

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 6.3692 -0.0005 6.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5649 -23.7199 -42.5867 -0.0049 0.0006 0.0045

Report data Creative Commons License
This HTML file Creative Commons License