GENERAL INFO

Title: Mo-4-alt3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193867
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: -2487.85481184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5329 -8.1066 18.4806 20.1875

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.9866 -264.7018 -280.2971 13.5495 -7.7741 -5.3129

JOB |

Energies

Energy Value Units
SCF Done: -2487.85481184 Eh
Zero-point correction 0.845634 Eh
Thermal correction to Energy 0.923915 Eh
Thermal correction to Enthalpy 0.925096 Eh
Thermal correction to Gibbs Free Energy 0.730837 Eh
Sum of electronic and zero-point Energies -2487.009178 Eh
Sum of electronic and thermal Energies -2486.930897 Eh
Sum of electronic and thermal Enthalpies -2486.929716 Eh
Sum of electronic and thermal Free Energies -2487.123975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5329 -8.1066 18.4806 20.1875

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.9866 -264.7018 -280.2971 13.5495 -7.7741 -5.3129

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