GENERAL INFO

Title: TS20-21F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192787
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C31H53FeN3O3P2
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: -2408.26727625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6017 -0.3309 0.0108 5.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.4871 -249.1290 -270.7573 -7.5801 30.6122 6.6246

JOB |

Energies

Energy Value Units
SCF Done: -2408.26727625 Eh
Zero-point correction 0.793309 Eh
Thermal correction to Energy 0.864202 Eh
Thermal correction to Enthalpy 0.865384 Eh
Thermal correction to Gibbs Free Energy 0.683086 Eh
Sum of electronic and zero-point Energies -2407.473967 Eh
Sum of electronic and thermal Energies -2407.403074 Eh
Sum of electronic and thermal Enthalpies -2407.401892 Eh
Sum of electronic and thermal Free Energies -2407.584191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6017 -0.3309 0.0108 5.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.4871 -249.1290 -270.7573 -7.5801 30.6122 6.6246

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