GENERAL INFO

Title: Post_hydride_transfer
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193701
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C19H40MoNO3P2Na
Calculation type: Geometry optimization Minimum
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: -1940.43681816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1105 11.0398 1.1167 11.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2205 -196.2139 -207.5337 0.8619 -0.1948 -12.1642

JOB |

Energies

Energy Value Units
SCF Done: -1940.43681816 Eh
Zero-point correction 0.564724 Eh
Thermal correction to Energy 0.620245 Eh
Thermal correction to Enthalpy 0.621426 Eh
Thermal correction to Gibbs Free Energy 0.471658 Eh
Sum of electronic and zero-point Energies -1939.872094 Eh
Sum of electronic and thermal Energies -1939.816573 Eh
Sum of electronic and thermal Enthalpies -1939.815392 Eh
Sum of electronic and thermal Free Energies -1939.965160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1105 11.0398 1.1167 11.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2205 -196.2139 -207.5337 0.8619 -0.1948 -12.1642

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