GENERAL INFO

Title: TS02-01
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C17H39FeNOP2
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: -1606.81776816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.0008 -1.8294 2.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7028 -173.9846 -166.6913 0.0005 0.0003 4.7928

JOB |

Energies

Energy Value Units
SCF Done: -1606.81776816 Eh
Zero-point correction 0.526941 Eh
Thermal correction to Energy 0.571821 Eh
Thermal correction to Enthalpy 0.573002 Eh
Thermal correction to Gibbs Free Energy 0.448955 Eh
Sum of electronic and zero-point Energies -1606.290827 Eh
Sum of electronic and thermal Energies -1606.245948 Eh
Sum of electronic and thermal Enthalpies -1606.244766 Eh
Sum of electronic and thermal Free Energies -1606.368813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.0008 -1.8294 2.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7028 -173.9846 -166.6913 0.0005 0.0003 4.7928

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