GENERAL INFO

Title: Mo-ts-13-5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193852
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C19H42MoNO3P2Na
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: -1941.61020650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1607 -11.8414 -2.2831 12.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2350 -195.9982 -212.2389 0.3068 0.3664 -8.3386

JOB |

Energies

Energy Value Units
SCF Done: -1941.61020650 Eh
Zero-point correction 0.580114 Eh
Thermal correction to Energy 0.636918 Eh
Thermal correction to Enthalpy 0.638100 Eh
Thermal correction to Gibbs Free Energy 0.485194 Eh
Sum of electronic and zero-point Energies -1941.030093 Eh
Sum of electronic and thermal Energies -1940.973288 Eh
Sum of electronic and thermal Enthalpies -1940.972106 Eh
Sum of electronic and thermal Free Energies -1941.125013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1608 -11.8414 -2.2831 12.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2350 -195.9982 -212.2389 0.3069 0.3664 -8.3386

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