GENERAL INFO

Title: /vacuum/complexes nchfeco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 1 Fe 1 N 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: -670.749203483 Eh
Zero-point correction 0.051865 Eh
Thermal correction to Energy 0.064336 Eh
Thermal correction to Enthalpy 0.065280 Eh
Thermal correction to Gibbs Free Energy 0.011971 Eh
Sum of electronic and zero-point Energies -670.697338 Eh
Sum of electronic and thermal Energies -670.684868 Eh
Sum of electronic and thermal Enthalpies -670.683924 Eh
Sum of electronic and thermal Free Energies -670.737233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3260 -0.0030 0.0007 5.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3599 -76.3863 -76.3805 -0.0041 0.0057 0.0002

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