GENERAL INFO

Title: Mo-ts-9a-10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C27H51MoN2O4P2Na
Calculation type: Geometry optimization TS
Method(s): RM06
Temperature 373.150 K
Pressure 50.00000 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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -2381.62972711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6340 3.8349 -5.7783 11.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.7575 -237.5768 -266.8780 -1.2695 -9.9485 0.6817

JOB |

Energies

Energy Value Units
SCF Done: -2381.62972711 Eh
Zero-point correction 0.747007 Eh
Thermal correction to Energy 0.817122 Eh
Thermal correction to Enthalpy 0.818304 Eh
Thermal correction to Gibbs Free Energy 0.636730 Eh
Sum of electronic and zero-point Energies -2380.882720 Eh
Sum of electronic and thermal Energies -2380.812605 Eh
Sum of electronic and thermal Enthalpies -2380.811424 Eh
Sum of electronic and thermal Free Energies -2380.992997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6340 3.8349 -5.7783 11.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.7575 -237.5768 -266.8780 -1.2695 -9.9485 0.6817

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