GENERAL INFO

Title: Mo-9a-K
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193753
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C19H40MoNO3P2K
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: -2378.07315066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0379 7.4377 6.2989 9.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4391 -182.0045 -223.6895 -0.1460 0.0317 -16.6883

JOB |

Energies

Energy Value Units
SCF Done: -2378.07315066 Eh
Zero-point correction 0.566694 Eh
Thermal correction to Energy 0.622334 Eh
Thermal correction to Enthalpy 0.623516 Eh
Thermal correction to Gibbs Free Energy 0.474550 Eh
Sum of electronic and zero-point Energies -2377.506457 Eh
Sum of electronic and thermal Energies -2377.450817 Eh
Sum of electronic and thermal Enthalpies -2377.449635 Eh
Sum of electronic and thermal Free Energies -2377.598600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0379 7.4377 6.2989 9.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4391 -182.0046 -223.6895 -0.1460 0.0317 -16.6883

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