GENERAL INFO

Title: Mo-ts-6-7NH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C25H45MoN2O3P2Na
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

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: -2226.65690338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4022 5.9265 4.0261 7.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.2345 -243.4529 -222.2030 -13.8857 6.0398 6.4749

JOB |

Energies

Energy Value Units
SCF Done: -2226.65650825 Eh
Zero-point correction 0.660580 Eh
Thermal correction to Energy 0.724066 Eh
Thermal correction to Enthalpy 0.725248 Eh
Thermal correction to Gibbs Free Energy 0.558524 Eh
Sum of electronic and zero-point Energies -2225.995928 Eh
Sum of electronic and thermal Energies -2225.932442 Eh
Sum of electronic and thermal Enthalpies -2225.931261 Eh
Sum of electronic and thermal Free Energies -2226.097984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1110 5.4040 3.5978 6.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.8959 -242.0494 -222.3468 -12.3700 6.9281 7.1780

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