GENERAL INFO

Title: Mo-ts-14-15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193850
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: -2381.62157068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7418 2.2963 -5.4099 6.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.8199 -238.5055 -273.6684 8.8492 -13.0214 -0.5269

JOB |

Energies

Energy Value Units
SCF Done: -2381.62157068 Eh
Zero-point correction 0.744659 Eh
Thermal correction to Energy 0.814548 Eh
Thermal correction to Enthalpy 0.815730 Eh
Thermal correction to Gibbs Free Energy 0.636899 Eh
Sum of electronic and zero-point Energies -2380.876912 Eh
Sum of electronic and thermal Energies -2380.807022 Eh
Sum of electronic and thermal Enthalpies -2380.805841 Eh
Sum of electronic and thermal Free Energies -2380.984671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7418 2.2963 -5.4099 6.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.8199 -238.5055 -273.6684 8.8492 -13.0214 -0.5269

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