GENERAL INFO

Title: /vacuum/complexes nh3feco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 3 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: -633.892258552 Eh
Zero-point correction 0.073160 Eh
Thermal correction to Energy 0.085220 Eh
Thermal correction to Enthalpy 0.086164 Eh
Thermal correction to Gibbs Free Energy 0.034015 Eh
Sum of electronic and zero-point Energies -633.819099 Eh
Sum of electronic and thermal Energies -633.807039 Eh
Sum of electronic and thermal Enthalpies -633.806095 Eh
Sum of electronic and thermal Free Energies -633.858244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1447 -0.1268 -0.0413 5.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9407 -72.3848 -72.3891 0.4551 0.1486 0.0018

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