GENERAL INFO

Title: Mo-6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C26H47MoN2O3P2Na
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: -2265.94216725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7039 2.2802 1.4276 2.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.9034 -240.9944 -239.4464 -0.1763 18.5903 7.2237

JOB |

Energies

Energy Value Units
SCF Done: -2265.94216725 Eh
Zero-point correction 0.689242 Eh
Thermal correction to Energy 0.755637 Eh
Thermal correction to Enthalpy 0.756819 Eh
Thermal correction to Gibbs Free Energy 0.583377 Eh
Sum of electronic and zero-point Energies -2265.252925 Eh
Sum of electronic and thermal Energies -2265.186530 Eh
Sum of electronic and thermal Enthalpies -2265.185349 Eh
Sum of electronic and thermal Free Energies -2265.358790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7039 2.2802 1.4276 2.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.9034 -240.9944 -239.4464 -0.1763 18.5903 7.2237

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