GENERAL INFO

Title: Mo-10-alt1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C25H43MoN2O3P2Na
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: -2225.51277339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5571 -6.8481 -5.9896 9.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2433 -244.3850 -221.2436 -5.4955 8.4443 8.4216

JOB |

Energies

Energy Value Units
SCF Done: -2225.51277339 Eh
Zero-point correction 0.644002 Eh
Thermal correction to Energy 0.706342 Eh
Thermal correction to Enthalpy 0.707524 Eh
Thermal correction to Gibbs Free Energy 0.545851 Eh
Sum of electronic and zero-point Energies -2224.868772 Eh
Sum of electronic and thermal Energies -2224.806431 Eh
Sum of electronic and thermal Enthalpies -2224.805250 Eh
Sum of electronic and thermal Free Energies -2224.966923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5571 -6.8481 -5.9896 9.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2433 -244.3850 -221.2436 -5.4955 8.4443 8.4216

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