GENERAL INFO

Title: Mo-9a-Li
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193754
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C19H40LiMoNO3P2
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: -1785.73101516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1478 -6.4826 5.5449 8.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8142 -204.0040 -199.0775 -0.3363 -0.3418 12.8169

JOB |

Energies

Energy Value Units
SCF Done: -1785.73101516 Eh
Zero-point correction 0.568869 Eh
Thermal correction to Energy 0.623636 Eh
Thermal correction to Enthalpy 0.624818 Eh
Thermal correction to Gibbs Free Energy 0.479593 Eh
Sum of electronic and zero-point Energies -1785.162146 Eh
Sum of electronic and thermal Energies -1785.107379 Eh
Sum of electronic and thermal Enthalpies -1785.106197 Eh
Sum of electronic and thermal Free Energies -1785.251422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1478 -6.4826 5.5449 8.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8142 -204.0040 -199.0775 -0.3363 -0.3418 12.8169

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