GENERAL INFO

Title: Mo-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C31H58BMoN2O3P2Na
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: -2487.88170303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0968 0.4051 2.7953 16.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.5069 -268.0889 -274.3738 0.5166 39.0564 -0.8559

JOB |

Energies

Energy Value Units
SCF Done: -2487.88170303 Eh
Zero-point correction 0.845523 Eh
Thermal correction to Energy 0.924036 Eh
Thermal correction to Enthalpy 0.925218 Eh
Thermal correction to Gibbs Free Energy 0.728155 Eh
Sum of electronic and zero-point Energies -2487.036180 Eh
Sum of electronic and thermal Energies -2486.957667 Eh
Sum of electronic and thermal Enthalpies -2486.956485 Eh
Sum of electronic and thermal Free Energies -2487.153548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0968 0.4051 2.7953 16.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.5069 -268.0889 -274.3738 0.5166 39.0564 -0.8559

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