GENERAL INFO

Title: /vacuum/complexes chch2feco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 3 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: -655.374032821 Eh
Zero-point correction 0.074477 Eh
Thermal correction to Energy 0.087066 Eh
Thermal correction to Enthalpy 0.088010 Eh
Thermal correction to Gibbs Free Energy 0.033804 Eh
Sum of electronic and zero-point Energies -655.299555 Eh
Sum of electronic and thermal Energies -655.286967 Eh
Sum of electronic and thermal Enthalpies -655.286023 Eh
Sum of electronic and thermal Free Energies -655.340228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3804 0.0030 -0.0214 0.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3148 -90.1060 -86.6232 0.0301 -1.0043 -0.0901

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