GENERAL INFO

Title: /vacuum/complexes ohfeco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 1 Fe 1 O 5
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -653.207128167 Eh
Zero-point correction 0.045259 Eh
Thermal correction to Energy 0.057047 Eh
Thermal correction to Enthalpy 0.057992 Eh
Thermal correction to Gibbs Free Energy 0.005817 Eh
Sum of electronic and zero-point Energies -653.161869 Eh
Sum of electronic and thermal Energies -653.150081 Eh
Sum of electronic and thermal Enthalpies -653.149137 Eh
Sum of electronic and thermal Free Energies -653.201312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0048 0.7519 -2.3029 2.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7849 -76.6442 -84.1631 0.0158 0.0145 2.3678

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