GENERAL INFO

Title: /1Fe/E_h2o_o_v 1Fe_O5-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194428
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H26FeN4O2
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: 3 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: -1041.61695947 Eh

Spin

S^2

S**2 before annihilation = 3.8303

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9105 4.5824 2.0297 6.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3215 -76.0709 -86.0479 -2.3189 2.2812 -8.7907

JOB |

Energies

Energy Value Units
SCF Done: -1041.61695947 Eh
Zero-point correction 0.416501 Eh
Thermal correction to Energy 0.435950 Eh
Thermal correction to Enthalpy 0.436894 Eh
Thermal correction to Gibbs Free Energy 0.371333 Eh
Sum of electronic and zero-point Energies -1041.200458 Eh
Sum of electronic and thermal Energies -1041.181009 Eh
Sum of electronic and thermal Enthalpies -1041.180065 Eh
Sum of electronic and thermal Free Energies -1041.245627 Eh

Spin

S^2

S**2 before annihilation = 3.8303

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9105 4.5824 2.0297 6.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3216 -76.0709 -86.0479 -2.3189 2.2812 -8.7907

Report data Creative Commons License
This HTML file Creative Commons License