GENERAL INFO

Title: /1Fe/E_o_h2o_iv 1Fe_h2o_o-iv-LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194433
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: 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: -1041.84904309 Eh

Spin

S^2

S**2 before annihilation = 2.0302

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9582 -2.3474 4.5380 5.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8343 -86.3751 -109.4075 -2.2423 -0.1234 13.2941

JOB |

Energies

Energy Value Units
SCF Done: -1041.84904309 Eh
Zero-point correction 0.415118 Eh
Thermal correction to Energy 0.434901 Eh
Thermal correction to Enthalpy 0.435845 Eh
Thermal correction to Gibbs Free Energy 0.369704 Eh
Sum of electronic and zero-point Energies -1041.433925 Eh
Sum of electronic and thermal Energies -1041.414142 Eh
Sum of electronic and thermal Enthalpies -1041.413198 Eh
Sum of electronic and thermal Free Energies -1041.479339 Eh

Spin

S^2

S**2 before annihilation = 2.0302

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9583 -2.3474 4.5380 5.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8344 -86.3751 -109.4076 -2.2423 -0.1234 13.2941

Report data Creative Commons License
This HTML file Creative Commons License