GENERAL INFO

Title: TS14-02DMF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192750
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C20H46FeN2O2P2
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: -1855.18795362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1907 2.6934 -2.0056 3.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6854 -210.0008 -197.1298 8.0655 1.1238 -18.0493

JOB |

Energies

Energy Value Units
SCF Done: -1855.18795362 Eh
Zero-point correction 0.635722 Eh
Thermal correction to Energy 0.691633 Eh
Thermal correction to Enthalpy 0.692814 Eh
Thermal correction to Gibbs Free Energy 0.544523 Eh
Sum of electronic and zero-point Energies -1854.552231 Eh
Sum of electronic and thermal Energies -1854.496321 Eh
Sum of electronic and thermal Enthalpies -1854.495139 Eh
Sum of electronic and thermal Free Energies -1854.643430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1907 2.6934 -2.0056 3.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6854 -210.0008 -197.1298 8.0655 1.1238 -18.0493

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