GENERAL INFO

Title: /vacuum/complexes cofeco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 Fe 1 O 5
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: -690.658750255 Eh
Zero-point correction 0.041893 Eh
Thermal correction to Energy 0.053734 Eh
Thermal correction to Enthalpy 0.054679 Eh
Thermal correction to Gibbs Free Energy 0.002398 Eh
Sum of electronic and zero-point Energies -690.616857 Eh
Sum of electronic and thermal Energies -690.605016 Eh
Sum of electronic and thermal Enthalpies -690.604072 Eh
Sum of electronic and thermal Free Energies -690.656352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 0.0005 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7044 -72.7794 -72.7663 0.0010 -0.0010 -0.0008

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