GENERAL INFO

Title: TS04-01
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C24H46FeN2O2P2
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: -2007.56102131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1844 2.6400 0.7692 4.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7254 -204.5381 -236.4423 -17.9169 9.6088 13.4729

JOB |

Energies

Energy Value Units
SCF Done: -2007.56102131 Eh
Zero-point correction 0.658614 Eh
Thermal correction to Energy 0.716225 Eh
Thermal correction to Enthalpy 0.717407 Eh
Thermal correction to Gibbs Free Energy 0.565652 Eh
Sum of electronic and zero-point Energies -2006.902407 Eh
Sum of electronic and thermal Energies -2006.844796 Eh
Sum of electronic and thermal Enthalpies -2006.843615 Eh
Sum of electronic and thermal Free Energies -2006.995369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1844 2.6400 0.7692 4.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7254 -204.5381 -236.4423 -17.9169 9.6088 13.4729

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