GENERAL INFO

Title: Mo-10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193863
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: -2381.62971876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5131 3.6816 -5.9873 11.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.9603 -236.8209 -268.2976 0.0124 -9.2524 1.0532

JOB |

Energies

Energy Value Units
SCF Done: -2381.62971876 Eh
Zero-point correction 0.747217 Eh
Thermal correction to Energy 0.818176 Eh
Thermal correction to Enthalpy 0.819358 Eh
Thermal correction to Gibbs Free Energy 0.637375 Eh
Sum of electronic and zero-point Energies -2380.882501 Eh
Sum of electronic and thermal Energies -2380.811542 Eh
Sum of electronic and thermal Enthalpies -2380.810361 Eh
Sum of electronic and thermal Free Energies -2380.992343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5131 3.6816 -5.9873 11.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.9603 -236.8209 -268.2976 0.0124 -9.2524 1.0532

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