GENERAL INFO

Title: Mo-7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193735
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: -2265.94387723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3575 8.3557 4.8942 11.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.1393 -247.1844 -230.4055 -17.4410 10.8353 9.1760

JOB |

Energies

Energy Value Units
SCF Done: -2265.94387723 Eh
Zero-point correction 0.692363 Eh
Thermal correction to Energy 0.757894 Eh
Thermal correction to Enthalpy 0.759076 Eh
Thermal correction to Gibbs Free Energy 0.589299 Eh
Sum of electronic and zero-point Energies -2265.251514 Eh
Sum of electronic and thermal Energies -2265.185983 Eh
Sum of electronic and thermal Enthalpies -2265.184801 Eh
Sum of electronic and thermal Free Energies -2265.354578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3575 8.3557 4.8942 11.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.1393 -247.1844 -230.4055 -17.4410 10.8353 9.1760

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