GENERAL INFO

Title: Mo-ts-CNMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C27H49MoN2O3P2Na
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: -2305.21145379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2824 -9.4620 -1.9653 11.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.3356 -243.4242 -250.6215 -5.9903 10.5433 11.4490

JOB |

Energies

Energy Value Units
SCF Done: -2305.21146809 Eh
Zero-point correction 0.720469 Eh
Thermal correction to Energy 0.787677 Eh
Thermal correction to Enthalpy 0.788859 Eh
Thermal correction to Gibbs Free Energy 0.618367 Eh
Sum of electronic and zero-point Energies -2304.490999 Eh
Sum of electronic and thermal Energies -2304.423791 Eh
Sum of electronic and thermal Enthalpies -2304.422609 Eh
Sum of electronic and thermal Free Energies -2304.593102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1450 -9.5912 -2.1164 11.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.8822 -244.1524 -250.5149 -5.9656 10.3658 11.2521

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