GENERAL INFO

Title: /4Fe/E_o_oh_v Fe-4-O-concerted
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194520
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C16H23FeN4O2
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: -1116.22278240 Eh

Spin

S^2

S**2 before annihilation = 3.7912

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2589 -0.4115 6.6762 6.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0482 -105.5295 -113.2334 -0.0936 -0.6470 -3.2716

JOB |

Energies

Energy Value Units
SCF Done: -1116.22278240 Eh
Zero-point correction 0.387863 Eh
Thermal correction to Energy 0.408741 Eh
Thermal correction to Enthalpy 0.409685 Eh
Thermal correction to Gibbs Free Energy 0.339771 Eh
Sum of electronic and zero-point Energies -1115.834919 Eh
Sum of electronic and thermal Energies -1115.814042 Eh
Sum of electronic and thermal Enthalpies -1115.813097 Eh
Sum of electronic and thermal Free Energies -1115.883011 Eh

Spin

S^2

S**2 before annihilation = 3.7912

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2589 -0.4115 6.6762 6.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0481 -105.5295 -113.2334 -0.0936 -0.6470 -3.2716

Report data Creative Commons License
This HTML file Creative Commons License