GENERAL INFO

Title: FeN_assisted_CN_cleavage
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193238
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C30H50FeN2O2P2
Calculation type: Geometry optimization TS
Method(s): RM06
Temperature 373.150 K
Pressure 30.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -2238.41661772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0088 7.6645 -4.4880 10.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.7550 -253.4845 -243.8135 28.7432 7.2096 1.8671

JOB |

Energies

Energy Value Units
SCF Done: -2238.41661772 Eh
Zero-point correction 0.743891 Eh
Thermal correction to Energy 0.808777 Eh
Thermal correction to Enthalpy 0.809958 Eh
Thermal correction to Gibbs Free Energy 0.643411 Eh
Sum of electronic and zero-point Energies -2237.672727 Eh
Sum of electronic and thermal Energies -2237.607841 Eh
Sum of electronic and thermal Enthalpies -2237.606659 Eh
Sum of electronic and thermal Free Energies -2237.773207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0088 7.6645 -4.4880 10.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.7550 -253.4845 -243.8135 28.7432 7.2096 1.8671

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