GENERAL INFO

Title: /vacuum/complexes hefeco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 He 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -580.188656807 Eh
Zero-point correction 0.034882 Eh
Thermal correction to Energy 0.045865 Eh
Thermal correction to Enthalpy 0.046809 Eh
Thermal correction to Gibbs Free Energy -0.002596 Eh
Sum of electronic and zero-point Energies -580.153774 Eh
Sum of electronic and thermal Energies -580.142792 Eh
Sum of electronic and thermal Enthalpies -580.141848 Eh
Sum of electronic and thermal Free Energies -580.191253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0003 -1.5197 1.5197

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5491 -64.5393 -56.5650 0.0006 -0.0007 0.0020

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