GENERAL INFO

Title: Mo-12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C25H43MoN2O3P2Na
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: -2225.51276459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7122 -2.6905 4.9718 7.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.5707 -233.7896 -212.4845 -24.9143 -0.5429 2.8861

JOB |

Energies

Energy Value Units
SCF Done: -2225.51276459 Eh
Zero-point correction 0.643394 Eh
Thermal correction to Energy 0.706199 Eh
Thermal correction to Enthalpy 0.707380 Eh
Thermal correction to Gibbs Free Energy 0.543303 Eh
Sum of electronic and zero-point Energies -2224.869371 Eh
Sum of electronic and thermal Energies -2224.806566 Eh
Sum of electronic and thermal Enthalpies -2224.805384 Eh
Sum of electronic and thermal Free Energies -2224.969462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7122 -2.6905 4.9718 7.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.5707 -233.7896 -212.4845 -24.9143 -0.5429 2.8861

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