GENERAL INFO

Title: /vacuum/complexes ch3-feco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 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: -617.292677429 Eh
Zero-point correction 0.069792 Eh
Thermal correction to Energy 0.081352 Eh
Thermal correction to Enthalpy 0.082296 Eh
Thermal correction to Gibbs Free Energy 0.031109 Eh
Sum of electronic and zero-point Energies -617.222886 Eh
Sum of electronic and thermal Energies -617.211326 Eh
Sum of electronic and thermal Enthalpies -617.210382 Eh
Sum of electronic and thermal Free Energies -617.261568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1785 -0.0023 0.0026 0.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0548 -83.6137 -83.5741 -0.0161 0.0096 -0.0005

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