GENERAL INFO

Title: Mo-ts-12-13-Li
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193853
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C19H42LiMoNO3P2
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

Frozen section

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: -1786.86315082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0990 -9.1699 -1.7568 9.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3109 -197.0440 -206.4308 -0.4122 -0.0741 -3.6173

JOB |

Energies

Energy Value Units
SCF Done: -1786.86313790 Eh
Zero-point correction 0.579818 Eh
Thermal correction to Energy 0.635641 Eh
Thermal correction to Enthalpy 0.636822 Eh
Thermal correction to Gibbs Free Energy 0.488944 Eh
Sum of electronic and zero-point Energies -1786.283319 Eh
Sum of electronic and thermal Energies -1786.227497 Eh
Sum of electronic and thermal Enthalpies -1786.226316 Eh
Sum of electronic and thermal Free Energies -1786.374193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1066 -9.2387 -1.7905 9.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2373 -197.3261 -206.3639 -0.4238 -0.0806 -3.7719

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