GENERAL INFO

Title: TS20-21DMF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C27H53FeN3O3P2
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: -2255.92695277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2563 6.4613 -2.4152 7.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.9100 -227.8373 -238.5092 -24.1208 -4.4122 12.0679

JOB |

Energies

Energy Value Units
SCF Done: -2255.92695277 Eh
Zero-point correction 0.766459 Eh
Thermal correction to Energy 0.835487 Eh
Thermal correction to Enthalpy 0.836669 Eh
Thermal correction to Gibbs Free Energy 0.657683 Eh
Sum of electronic and zero-point Energies -2255.160494 Eh
Sum of electronic and thermal Energies -2255.091466 Eh
Sum of electronic and thermal Enthalpies -2255.090284 Eh
Sum of electronic and thermal Free Energies -2255.269270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2563 6.4613 -2.4152 7.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.9100 -227.8373 -238.5092 -24.1208 -4.4122 12.0679

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