GENERAL INFO

Title: TS13-01F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C24H48FeN2O2P2
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: -2008.72489002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9206 0.6382 -0.9125 1.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9093 -216.2636 -232.5513 -17.6834 9.5447 22.7629

JOB |

Energies

Energy Value Units
SCF Done: -2008.72489002 Eh
Zero-point correction 0.679891 Eh
Thermal correction to Energy 0.738034 Eh
Thermal correction to Enthalpy 0.739216 Eh
Thermal correction to Gibbs Free Energy 0.587219 Eh
Sum of electronic and zero-point Energies -2008.044999 Eh
Sum of electronic and thermal Energies -2007.986856 Eh
Sum of electronic and thermal Enthalpies -2007.985674 Eh
Sum of electronic and thermal Free Energies -2008.137671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9206 0.6382 -0.9125 1.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9093 -216.2636 -232.5513 -17.6834 9.5447 22.7629

Report data Creative Commons License
This HTML file Creative Commons License