GENERAL INFO

Title: Mo-ts-14-15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193747
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: -1941.61009948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1076 -11.2111 -2.0013 11.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8720 -193.0545 -213.5294 -0.5314 -0.1101 -5.0090

JOB |

Energies

Energy Value Units
SCF Done: -1941.61009948 Eh
Zero-point correction 0.579095 Eh
Thermal correction to Energy 0.635377 Eh
Thermal correction to Enthalpy 0.636558 Eh
Thermal correction to Gibbs Free Energy 0.487271 Eh
Sum of electronic and zero-point Energies -1941.031004 Eh
Sum of electronic and thermal Energies -1940.974723 Eh
Sum of electronic and thermal Enthalpies -1940.973541 Eh
Sum of electronic and thermal Free Energies -1941.122829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1076 -11.2111 -2.0013 11.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8720 -193.0545 -213.5294 -0.5314 -0.1101 -5.0090

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