GENERAL INFO

Title: /TS/1Fe 1Fe_O_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194590
Program: Gaussian 09 EM64L-G09RevA.02
Author: Craig, Michael
Formula: C14H25FeN4O2
Calculation type: Geometry optimization TS
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
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1041.15865343 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 3.8024

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0235 2.1783 8.6785 8.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8718 -91.0679 -112.5720 -0.4478 -6.0256 -3.1656

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Energies

Energy Value Units
SCF Done: -1041.15865343 Eh
Zero-point correction 0.395533 Eh
Thermal correction to Energy 0.414515 Eh
Thermal correction to Enthalpy 0.415459 Eh
Thermal correction to Gibbs Free Energy 0.350735 Eh
Sum of electronic and zero-point Energies -1040.763121 Eh
Sum of electronic and thermal Energies -1040.744138 Eh
Sum of electronic and thermal Enthalpies -1040.743194 Eh
Sum of electronic and thermal Free Energies -1040.807919 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 3.8024

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0235 2.1783 8.6785 8.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8718 -91.0679 -112.5720 -0.4478 -6.0256 -3.1656

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