GENERAL INFO

Title: Mo-ts-9-14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193749
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C19H40MoNO3P2Na
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: -1940.43939441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0478 4.5266 -1.3704 4.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5687 -172.2660 -213.8320 1.0819 1.6453 -9.1134

JOB |

Energies

Energy Value Units
SCF Done: -1940.43939441 Eh
Zero-point correction 0.563268 Eh
Thermal correction to Energy 0.618006 Eh
Thermal correction to Enthalpy 0.619187 Eh
Thermal correction to Gibbs Free Energy 0.472525 Eh
Sum of electronic and zero-point Energies -1939.876127 Eh
Sum of electronic and thermal Energies -1939.821389 Eh
Sum of electronic and thermal Enthalpies -1939.820207 Eh
Sum of electronic and thermal Free Energies -1939.966869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0478 4.5266 -1.3704 4.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5687 -172.2660 -213.8320 1.0819 1.6453 -9.1134

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