GENERAL INFO

Title: Mo-4-alt1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193869
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: -2487.87332776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7773 -0.6772 -1.0692 1.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.7721 -271.7904 -243.0160 4.9427 -26.9698 6.5205

JOB |

Energies

Energy Value Units
SCF Done: -2487.87332776 Eh
Zero-point correction 0.845022 Eh
Thermal correction to Energy 0.923927 Eh
Thermal correction to Enthalpy 0.925108 Eh
Thermal correction to Gibbs Free Energy 0.725702 Eh
Sum of electronic and zero-point Energies -2487.028306 Eh
Sum of electronic and thermal Energies -2486.949401 Eh
Sum of electronic and thermal Enthalpies -2486.948219 Eh
Sum of electronic and thermal Free Energies -2487.147625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7773 -0.6772 -1.0692 1.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.7721 -271.7904 -243.0160 4.9427 -26.9698 6.5205

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