GENERAL INFO

Title: /CoFeIINO HS_Co(II)-OH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Hegner, Franziska Simone
Formula: C9H5CoFeN10O2
Calculation type: Single point Structure
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 4

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: -3689.78898080 Eh
Zero-point correction 0.116250 Eh
Thermal correction to Energy 0.137005 Eh
Thermal correction to Enthalpy 0.137950 Eh
Thermal correction to Gibbs Free Energy 0.064826 Eh
Sum of electronic and zero-point Energies -3689.672731 Eh
Sum of electronic and thermal Energies -3689.651975 Eh
Sum of electronic and thermal Enthalpies -3689.651031 Eh
Sum of electronic and thermal Free Energies -3689.724155 Eh

Spin

S^2

S**2 before annihilation = 3.7630

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-37.2796 -1.4161 1.8440 37.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1801 -139.3384 -149.9643 -0.8319 -56.2839 3.6149

Report data Creative Commons License
This HTML file Creative Commons License