GENERAL INFO

Title: Mo-ts-10-11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193862
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C27H51MoN2O4P2Na
Calculation type: Geometry optimization TS
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: -2381.61995093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3574 2.5781 -4.1296 7.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0044 -236.4751 -275.1422 6.2420 -7.9200 0.5658

JOB |

Energies

Energy Value Units
SCF Done: -2381.61995093 Eh
Zero-point correction 0.742620 Eh
Thermal correction to Energy 0.812925 Eh
Thermal correction to Enthalpy 0.814107 Eh
Thermal correction to Gibbs Free Energy 0.634433 Eh
Sum of electronic and zero-point Energies -2380.877331 Eh
Sum of electronic and thermal Energies -2380.807026 Eh
Sum of electronic and thermal Enthalpies -2380.805844 Eh
Sum of electronic and thermal Free Energies -2380.985518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3574 2.5781 -4.1296 7.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0044 -236.4751 -275.1422 6.2420 -7.9200 0.5658

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