GENERAL INFO

Title: Hydride_transfer
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193702
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C19H40MoNO3P2Na
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: -1940.40828088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2678 -2.5087 -0.8787 2.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8070 -169.5703 -213.6015 -1.3818 -0.2625 0.0377

JOB |

Energies

Energy Value Units
SCF Done: -1940.40828088 Eh
Zero-point correction 0.560892 Eh
Thermal correction to Energy 0.616600 Eh
Thermal correction to Enthalpy 0.617782 Eh
Thermal correction to Gibbs Free Energy 0.467698 Eh
Sum of electronic and zero-point Energies -1939.847389 Eh
Sum of electronic and thermal Energies -1939.791680 Eh
Sum of electronic and thermal Enthalpies -1939.790499 Eh
Sum of electronic and thermal Free Energies -1939.940583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2678 -2.5087 -0.8787 2.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8070 -169.5703 -213.6015 -1.3818 -0.2625 0.0377

Report data Creative Commons License
This HTML file Creative Commons License