GENERAL INFO

Title: Mo-14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193748
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C19H42MoNO3P2Na
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: -1941.61641406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0167 8.1982 0.4883 8.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7824 -176.6776 -218.0584 -0.0899 0.0639 -1.1166

JOB |

Energies

Energy Value Units
SCF Done: -1941.61641406 Eh
Zero-point correction 0.580377 Eh
Thermal correction to Energy 0.638096 Eh
Thermal correction to Enthalpy 0.639278 Eh
Thermal correction to Gibbs Free Energy 0.486532 Eh
Sum of electronic and zero-point Energies -1941.036037 Eh
Sum of electronic and thermal Energies -1940.978318 Eh
Sum of electronic and thermal Enthalpies -1940.977136 Eh
Sum of electronic and thermal Free Energies -1941.129882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0167 8.1982 0.4883 8.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7824 -176.6776 -218.0584 -0.0899 0.0639 -1.1166

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