GENERAL INFO

Title: /vacuum/complexes nh2feco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 2 Fe 1 N 1 O 4
Calculation type: Single point TS
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: -633.328929140 Eh
Zero-point correction 0.058190 Eh
Thermal correction to Energy 0.069877 Eh
Thermal correction to Enthalpy 0.070821 Eh
Thermal correction to Gibbs Free Energy 0.019269 Eh
Sum of electronic and zero-point Energies -633.270739 Eh
Sum of electronic and thermal Energies -633.259052 Eh
Sum of electronic and thermal Enthalpies -633.258108 Eh
Sum of electronic and thermal Free Energies -633.309660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1108 1.7114 -0.0886 1.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4223 -86.8101 -79.8759 1.4210 -0.0718 0.3526

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