GENERAL INFO

Title: /1Fe/E_o_oh_v 1Fe_O_othersiteb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194427
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H25FeN4O2
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: -1041.17418752 Eh

Spin

S^2

S**2 before annihilation = 3.7879

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5758 0.3723 7.9107 8.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7513 -88.8721 -114.5765 3.7010 2.5340 5.1111

JOB |

Energies

Energy Value Units
SCF Done: -1041.17418752 Eh
Zero-point correction 0.400638 Eh
Thermal correction to Energy 0.418963 Eh
Thermal correction to Enthalpy 0.419907 Eh
Thermal correction to Gibbs Free Energy 0.356416 Eh
Sum of electronic and zero-point Energies -1040.773550 Eh
Sum of electronic and thermal Energies -1040.755225 Eh
Sum of electronic and thermal Enthalpies -1040.754280 Eh
Sum of electronic and thermal Free Energies -1040.817772 Eh

Spin

S^2

S**2 before annihilation = 3.7879

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5758 0.3723 7.9108 8.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7513 -88.8721 -114.5765 3.7010 2.5339 5.1112

Report data Creative Commons License
This HTML file Creative Commons License