GENERAL INFO

Title: TS16-02F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C23H44FeN2OP2
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: -1893.07106052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0379 0.8802 3.1190 3.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5837 -203.0277 -213.5048 -10.9525 2.2370 2.7850

JOB |

Energies

Energy Value Units
SCF Done: -1893.07106052 Eh
Zero-point correction 0.628601 Eh
Thermal correction to Energy 0.681950 Eh
Thermal correction to Enthalpy 0.683132 Eh
Thermal correction to Gibbs Free Energy 0.544341 Eh
Sum of electronic and zero-point Energies -1892.442460 Eh
Sum of electronic and thermal Energies -1892.389111 Eh
Sum of electronic and thermal Enthalpies -1892.387929 Eh
Sum of electronic and thermal Free Energies -1892.526719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0379 0.8802 3.1190 3.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5837 -203.0277 -213.5048 -10.9525 2.2370 2.7850

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