GENERAL INFO

Title: Mo-9b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193752
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C20H42MoNO3P2Na
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: -1979.75973133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0984 7.8597 -3.9159 8.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9883 -211.2040 -206.2577 0.2598 0.1852 21.0786

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Energies

Energy Value Units
SCF Done: -1979.75973133 Eh
Zero-point correction 0.595453 Eh
Thermal correction to Energy 0.652788 Eh
Thermal correction to Enthalpy 0.653970 Eh
Thermal correction to Gibbs Free Energy 0.501979 Eh
Sum of electronic and zero-point Energies -1979.164278 Eh
Sum of electronic and thermal Energies -1979.106943 Eh
Sum of electronic and thermal Enthalpies -1979.105762 Eh
Sum of electronic and thermal Free Energies -1979.257752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0984 7.8597 -3.9159 8.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9883 -211.2040 -206.2577 0.2598 0.1852 21.0786

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