GENERAL INFO

Title: Mo-ts-3-5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193761
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C18H38MoNO2P2Na
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: -1825.91596462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2816 5.2136 -1.2961 5.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3723 -163.4703 -203.1442 1.0150 -0.1122 -10.9377

JOB |

Energies

Energy Value Units
SCF Done: -1825.91596462 Eh
Zero-point correction 0.526328 Eh
Thermal correction to Energy 0.577074 Eh
Thermal correction to Enthalpy 0.578256 Eh
Thermal correction to Gibbs Free Energy 0.441239 Eh
Sum of electronic and zero-point Energies -1825.389636 Eh
Sum of electronic and thermal Energies -1825.338891 Eh
Sum of electronic and thermal Enthalpies -1825.337709 Eh
Sum of electronic and thermal Free Energies -1825.474726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2816 5.2136 -1.2961 5.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3723 -163.4703 -203.1443 1.0149 -0.1122 -10.9377

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