GENERAL INFO

Title: Mo-ts-6-7-alt1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193738
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C26H47MoN2O3P2Na
Calculation type: Single point Structure
Method(s): RM06
Temperature 373.150 K
Pressure 50.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -2265.92826980 Eh
Zero-point correction 0.688438 Eh
Thermal correction to Energy 0.752691 Eh
Thermal correction to Enthalpy 0.753872 Eh
Thermal correction to Gibbs Free Energy 0.587352 Eh
Sum of electronic and zero-point Energies -2265.239831 Eh
Sum of electronic and thermal Energies -2265.175579 Eh
Sum of electronic and thermal Enthalpies -2265.174398 Eh
Sum of electronic and thermal Free Energies -2265.340918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0821 5.0448 -2.7216 7.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.9109 -235.8866 -236.2546 8.5093 7.8864 -11.9541

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