GENERAL INFO

Title: Mo-10-alt2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C25H43MoN2O3P2Na
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: -2225.50729563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1866 2.3311 2.1637 8.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1163 -220.0738 -248.1638 -3.6622 7.5828 -5.2454

JOB |

Energies

Energy Value Units
SCF Done: -2225.50729563 Eh
Zero-point correction 0.643329 Eh
Thermal correction to Energy 0.706051 Eh
Thermal correction to Enthalpy 0.707233 Eh
Thermal correction to Gibbs Free Energy 0.542227 Eh
Sum of electronic and zero-point Energies -2224.863967 Eh
Sum of electronic and thermal Energies -2224.801245 Eh
Sum of electronic and thermal Enthalpies -2224.800063 Eh
Sum of electronic and thermal Free Energies -2224.965068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1866 2.3311 2.1637 8.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1163 -220.0738 -248.1638 -3.6622 7.5828 -5.2454

Report data Creative Commons License
This HTML file Creative Commons License