GENERAL INFO

Title: /vacuum/complexes ohfecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 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: 0 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1120.25232745 Eh
Zero-point correction 0.014963 Eh
Thermal correction to Energy 0.021154 Eh
Thermal correction to Enthalpy 0.022099 Eh
Thermal correction to Gibbs Free Energy -0.018571 Eh
Sum of electronic and zero-point Energies -1120.237364 Eh
Sum of electronic and thermal Energies -1120.231173 Eh
Sum of electronic and thermal Enthalpies -1120.230229 Eh
Sum of electronic and thermal Free Energies -1120.270898 Eh

Spin

S^2

S**2 before annihilation = 8.7646

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4259 1.6829 -0.0008 2.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1848 -46.8443 -44.6890 4.4280 0.0024 0.0034

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