GENERAL INFO

Title: /1Fe_R_F/Eoh_oh 1Fe_OHOH-LS-axial_R-F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194488
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H25FFeN4O2
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 3

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: -1141.07622609 Eh

Spin

S^2

S**2 before annihilation = 2.0507

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4692 3.7985 9.1174 9.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9555 -95.9191 -118.0913 6.0989 -4.0816 -3.8995

JOB |

Energies

Energy Value Units
SCF Done: -1141.07622609 Eh
Zero-point correction 0.405085 Eh
Thermal correction to Energy 0.425626 Eh
Thermal correction to Enthalpy 0.426571 Eh
Thermal correction to Gibbs Free Energy 0.358957 Eh
Sum of electronic and zero-point Energies -1140.671141 Eh
Sum of electronic and thermal Energies -1140.650600 Eh
Sum of electronic and thermal Enthalpies -1140.649656 Eh
Sum of electronic and thermal Free Energies -1140.717269 Eh

Spin

S^2

S**2 before annihilation = 2.0507

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4692 3.7985 9.1174 9.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9554 -95.9191 -118.0913 6.0989 -4.0816 -3.8995

Report data Creative Commons License
This HTML file Creative Commons License