GENERAL INFO

Title: /vacuum/complexes clfeco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 Cl 1 Fe 1 O 4
Calculation type: Single point Structure
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: -1037.63519092 Eh
Zero-point correction 0.033868 Eh
Thermal correction to Energy 0.045297 Eh
Thermal correction to Enthalpy 0.046241 Eh
Thermal correction to Gibbs Free Energy -0.005505 Eh
Sum of electronic and zero-point Energies -1037.601323 Eh
Sum of electronic and thermal Energies -1037.589894 Eh
Sum of electronic and thermal Enthalpies -1037.588950 Eh
Sum of electronic and thermal Free Energies -1037.640696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3685 -0.0097 0.0033 3.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7335 -85.5568 -85.5126 -0.0065 0.0031 0.0000

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