GENERAL INFO

Title: TS13-18DMF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C20H48FeN2O2P2
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: -1856.39637275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2542 -3.9422 -1.2683 4.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6650 -216.0362 -210.4243 7.2835 4.4858 -26.4728

JOB |

Energies

Energy Value Units
SCF Done: -1856.39637275 Eh
Zero-point correction 0.655049 Eh
Thermal correction to Energy 0.710659 Eh
Thermal correction to Enthalpy 0.711841 Eh
Thermal correction to Gibbs Free Energy 0.565669 Eh
Sum of electronic and zero-point Energies -1855.741324 Eh
Sum of electronic and thermal Energies -1855.685714 Eh
Sum of electronic and thermal Enthalpies -1855.684532 Eh
Sum of electronic and thermal Free Energies -1855.830703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2542 -3.9422 -1.2683 4.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6650 -216.0362 -210.4243 7.2835 4.4858 -26.4728

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