GENERAL INFO

Title: TS14-02F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192805
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: -2007.53031957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7197 -1.4776 1.1331 5.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.8703 -192.6349 -226.2109 -4.3059 12.6509 5.4655

JOB |

Energies

Energy Value Units
SCF Done: -2007.53031957 Eh
Zero-point correction 0.662062 Eh
Thermal correction to Energy 0.719685 Eh
Thermal correction to Enthalpy 0.720867 Eh
Thermal correction to Gibbs Free Energy 0.569131 Eh
Sum of electronic and zero-point Energies -2006.868257 Eh
Sum of electronic and thermal Energies -2006.810634 Eh
Sum of electronic and thermal Enthalpies -2006.809453 Eh
Sum of electronic and thermal Free Energies -2006.961189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7197 -1.4776 1.1331 5.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.8703 -192.6349 -226.2109 -4.3059 12.6509 5.4655

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