GENERAL INFO

Title: Mo-5-1atm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193758
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C18H38MoNO2P2Na
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: -1825.95569643 Eh
Zero-point correction 0.532520 Eh
Thermal correction to Energy 0.583622 Eh
Thermal correction to Enthalpy 0.584804 Eh
Thermal correction to Gibbs Free Energy 0.441400 Eh
Sum of electronic and zero-point Energies -1825.423177 Eh
Sum of electronic and thermal Energies -1825.372074 Eh
Sum of electronic and thermal Enthalpies -1825.370893 Eh
Sum of electronic and thermal Free Energies -1825.514297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 4.2059 -9.0590 9.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9386 -167.2454 -205.3691 -0.0146 -0.0033 -0.2393

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