GENERAL INFO

Title: TS19-20DMF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C27H53FeN3O3P2
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: -2255.94958649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6321 -1.0631 1.8591 2.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.5487 -237.9866 -251.2899 16.6618 -18.0351 20.2684

JOB |

Energies

Energy Value Units
SCF Done: -2255.94958649 Eh
Zero-point correction 0.765480 Eh
Thermal correction to Energy 0.832721 Eh
Thermal correction to Enthalpy 0.833902 Eh
Thermal correction to Gibbs Free Energy 0.662404 Eh
Sum of electronic and zero-point Energies -2255.184107 Eh
Sum of electronic and thermal Energies -2255.116866 Eh
Sum of electronic and thermal Enthalpies -2255.115684 Eh
Sum of electronic and thermal Free Energies -2255.287183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6321 -1.0631 1.8591 2.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.5487 -237.9866 -251.2899 16.6618 -18.0351 20.2684

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