GENERAL INFO

Title: /TS/1Fe_E_Cl 1Fe_E-NO2_ts_other_site
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194581
Program: Gaussian 09 EM64L-G09RevA.02
Author: Craig, Michael
Formula: C14H24ClFeN4O2
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 2

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: -1500.74287150 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 1.5591

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0955 -1.3685 6.3808 11.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8529 -107.1149 -119.7530 -1.6049 6.5512 -3.4956

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Energies

Energy Value Units
SCF Done: -1500.74287150 Eh
Zero-point correction 0.384528 Eh
Thermal correction to Energy 0.405028 Eh
Thermal correction to Enthalpy 0.405972 Eh
Thermal correction to Gibbs Free Energy 0.337505 Eh
Sum of electronic and zero-point Energies -1500.358343 Eh
Sum of electronic and thermal Energies -1500.337844 Eh
Sum of electronic and thermal Enthalpies -1500.336900 Eh
Sum of electronic and thermal Free Energies -1500.405366 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 1.5591

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0955 -1.3685 6.3808 11.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8529 -107.1149 -119.7530 -1.6049 6.5512 -3.4956

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