GENERAL INFO

Title: /CoFeII LS_Co(II)-O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Hegner, Franziska Simone
Formula: C10H4CoFeN10O
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 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: -3652.21184404 Eh

Spin

S^2

S**2 before annihilation = 3.7887

Dipole moment (Debye)

Dipole moment

X Y Z Total
-51.7432 -0.2771 8.5360 52.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8801 -145.2025 -181.7631 0.2767 -16.1704 1.6724

JOB |

Energies

Energy Value Units
SCF Done: -3652.21184404 Eh
Zero-point correction 0.105704 Eh
Thermal correction to Energy 0.125224 Eh
Thermal correction to Enthalpy 0.126168 Eh
Thermal correction to Gibbs Free Energy 0.057150 Eh
Sum of electronic and zero-point Energies -3652.106140 Eh
Sum of electronic and thermal Energies -3652.086620 Eh
Sum of electronic and thermal Enthalpies -3652.085676 Eh
Sum of electronic and thermal Free Energies -3652.154694 Eh

Spin

S^2

S**2 before annihilation = 3.7887

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-51.7432 -0.2771 8.5360 52.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8800 -145.2025 -181.7631 0.2767 -16.1704 1.6724

Report data Creative Commons License
This HTML file Creative Commons License