GENERAL INFO

Title: TS19-20F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192789
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: -2408.27243811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0455 -1.6766 -1.4113 2.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.8783 -242.4185 -273.1835 -4.7975 -26.9993 -11.1438

JOB |

Energies

Energy Value Units
SCF Done: -2408.27243811 Eh
Zero-point correction 0.791010 Eh
Thermal correction to Energy 0.861208 Eh
Thermal correction to Enthalpy 0.862390 Eh
Thermal correction to Gibbs Free Energy 0.683157 Eh
Sum of electronic and zero-point Energies -2407.481428 Eh
Sum of electronic and thermal Energies -2407.411230 Eh
Sum of electronic and thermal Enthalpies -2407.410049 Eh
Sum of electronic and thermal Free Energies -2407.589281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0455 -1.6766 -1.4113 2.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.8783 -242.4185 -273.1835 -4.7975 -26.9993 -11.1438

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