GENERAL INFO

Title: Mo-ts-CNH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193731
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] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

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: -2265.91873012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2925 9.6306 -0.7917 10.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.4632 -241.2209 -241.5585 -2.2205 -11.8549 -13.3002

JOB |

Energies

Energy Value Units
SCF Done: -2265.91885135 Eh
Zero-point correction 0.691667 Eh
Thermal correction to Energy 0.757000 Eh
Thermal correction to Enthalpy 0.758182 Eh
Thermal correction to Gibbs Free Energy 0.592665 Eh
Sum of electronic and zero-point Energies -2265.227185 Eh
Sum of electronic and thermal Energies -2265.161851 Eh
Sum of electronic and thermal Enthalpies -2265.160669 Eh
Sum of electronic and thermal Free Energies -2265.326186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1664 8.7494 -0.6025 10.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.4325 -242.2168 -244.0786 -1.8981 -13.6138 -11.2061

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