GENERAL INFO

Title: Mo-ts-13-9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193725
Program: Gaussian 09 ES64L-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: -2381.62075659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5608 2.4751 -2.1981 5.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.1267 -237.6462 -275.4037 7.3668 -10.6457 0.3315

JOB |

Energies

Energy Value Units
SCF Done: -2381.62075659 Eh
Zero-point correction 0.745755 Eh
Thermal correction to Energy 0.816233 Eh
Thermal correction to Enthalpy 0.817415 Eh
Thermal correction to Gibbs Free Energy 0.637574 Eh
Sum of electronic and zero-point Energies -2380.875002 Eh
Sum of electronic and thermal Energies -2380.804523 Eh
Sum of electronic and thermal Enthalpies -2380.803342 Eh
Sum of electronic and thermal Free Energies -2380.983182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5608 2.4751 -2.1981 5.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.1267 -237.6462 -275.4037 7.3668 -10.6457 0.3315

Report data Creative Commons License
This HTML file Creative Commons License