GENERAL INFO

Title: Mo-ts-7-8-alt1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C26H47MoN2O3P2Na
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

Frozen section

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: -2265.93120369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0000 8.0772 -4.2414 10.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.0787 -237.4744 -238.5993 11.7699 7.6435 -13.3110

JOB |

Energies

Energy Value Units
SCF Done: -2265.93119664 Eh
Zero-point correction 0.689143 Eh
Thermal correction to Energy 0.753704 Eh
Thermal correction to Enthalpy 0.754886 Eh
Thermal correction to Gibbs Free Energy 0.589120 Eh
Sum of electronic and zero-point Energies -2265.242054 Eh
Sum of electronic and thermal Energies -2265.177493 Eh
Sum of electronic and thermal Enthalpies -2265.176311 Eh
Sum of electronic and thermal Free Energies -2265.342077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8845 7.9622 -4.2942 10.2808

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.0049 -237.2972 -238.7545 11.6226 7.6775 -13.3647

Report data Creative Commons License
This HTML file Creative Commons License