GENERAL INFO

Title: Mo-3-1atm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193762
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C18H36MoNO2P2Na
Calculation type: Single point Structure
Method(s): RM06
Temperature 373.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -1824.75926830 Eh
Zero-point correction 0.512706 Eh
Thermal correction to Energy 0.562975 Eh
Thermal correction to Enthalpy 0.564157 Eh
Thermal correction to Gibbs Free Energy 0.420483 Eh
Sum of electronic and zero-point Energies -1824.246562 Eh
Sum of electronic and thermal Energies -1824.196293 Eh
Sum of electronic and thermal Enthalpies -1824.195111 Eh
Sum of electronic and thermal Free Energies -1824.338786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 4.7399 1.0430 4.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0814 -160.9756 -200.6808 0.0024 0.0024 5.3547

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