GENERAL INFO

Title: Mo-11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193730
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C27H51MoN2O4P2Na
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: -2381.62157317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5090 2.2110 -5.4109 6.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.3684 -238.5770 -273.8388 9.0666 -13.1383 -0.6104

JOB |

Energies

Energy Value Units
SCF Done: -2381.62157317 Eh
Zero-point correction 0.745296 Eh
Thermal correction to Energy 0.816215 Eh
Thermal correction to Enthalpy 0.817396 Eh
Thermal correction to Gibbs Free Energy 0.635332 Eh
Sum of electronic and zero-point Energies -2380.876278 Eh
Sum of electronic and thermal Energies -2380.805358 Eh
Sum of electronic and thermal Enthalpies -2380.804177 Eh
Sum of electronic and thermal Free Energies -2380.986241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5090 2.2110 -5.4109 6.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.3684 -238.5770 -273.8388 9.0666 -13.1383 -0.6104

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