GENERAL INFO

Title: Mo-8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193732
Program: Gaussian 09 ES64L-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: -2265.93962876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3568 5.0510 3.2601 6.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.4598 -247.2642 -235.5133 -20.8336 -3.9194 9.8045

JOB |

Energies

Energy Value Units
SCF Done: -2265.93962876 Eh
Zero-point correction 0.693082 Eh
Thermal correction to Energy 0.758813 Eh
Thermal correction to Enthalpy 0.759995 Eh
Thermal correction to Gibbs Free Energy 0.590190 Eh
Sum of electronic and zero-point Energies -2265.246547 Eh
Sum of electronic and thermal Energies -2265.180816 Eh
Sum of electronic and thermal Enthalpies -2265.179634 Eh
Sum of electronic and thermal Free Energies -2265.349439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3568 5.0510 3.2601 6.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.4598 -247.2642 -235.5133 -20.8336 -3.9194 9.8045

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