GENERAL INFO

Title: Mo-9a-alt1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193756
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C19H40MoNO3P2Na
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: -1940.45178365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0113 5.0055 3.8231 6.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8074 -178.0629 -209.4907 0.0589 -0.0175 -20.6134

JOB |

Energies

Energy Value Units
SCF Done: -1940.45178365 Eh
Zero-point correction 0.566730 Eh
Thermal correction to Energy 0.622075 Eh
Thermal correction to Enthalpy 0.623256 Eh
Thermal correction to Gibbs Free Energy 0.475317 Eh
Sum of electronic and zero-point Energies -1939.885053 Eh
Sum of electronic and thermal Energies -1939.829709 Eh
Sum of electronic and thermal Enthalpies -1939.828527 Eh
Sum of electronic and thermal Free Energies -1939.976466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0113 5.0055 3.8231 6.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8074 -178.0629 -209.4907 0.0589 -0.0175 -20.6134

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