GENERAL INFO

Title: Fe-DFO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304944
Program: Gaussian 09 ES64L-G09RevD.01
Author: Alvarado-Huayhuaz, Jesus
Formula: C25H46FeN6O8
Calculation type: Geometry optimization Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 6

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2034.78219620 Eh

Spin

S^2

S**2 before annihilation = 8.7596

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.9663 -12.6221 20.9478 37.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6183 -145.9788 -206.3086 -23.8001 74.4649 -23.7430

JOB |

Energies

Energy Value Units
SCF Done: -2034.78215926 Eh
Zero-point correction 0.743928 Eh
Thermal correction to Energy 0.785990 Eh
Thermal correction to Enthalpy 0.786934 Eh
Thermal correction to Gibbs Free Energy 0.667900 Eh
Sum of electronic and zero-point Energies -2034.038231 Eh
Sum of electronic and thermal Energies -2033.996169 Eh
Sum of electronic and thermal Enthalpies -2033.995225 Eh
Sum of electronic and thermal Free Energies -2034.114260 Eh

Spin

S^2

S**2 before annihilation = 8.7596

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.9663 -12.6221 20.9477 37.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6183 -145.9788 -206.3086 -23.8001 74.4648 -23.7430

Report data Creative Commons License
This HTML file Creative Commons License