GENERAL INFO

Title: Mo-1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C18H37ClMoNO2P2
Calculation type: Geometry optimization Minimum
Method(s): UM06
Temperature 373.150 K
Pressure 50.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -2123.28815542 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 3.7684 7.2110 8.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9749 -212.4538 -198.5479 -0.0108 -0.0025 8.4595

JOB |

Energies

Energy Value Units
SCF Done: -2123.28815542 Eh
Zero-point correction 0.527761 Eh
Thermal correction to Energy 0.578523 Eh
Thermal correction to Enthalpy 0.579705 Eh
Thermal correction to Gibbs Free Energy 0.440395 Eh
Sum of electronic and zero-point Energies -2122.760395 Eh
Sum of electronic and thermal Energies -2122.709632 Eh
Sum of electronic and thermal Enthalpies -2122.708450 Eh
Sum of electronic and thermal Free Energies -2122.847761 Eh

Spin

S^2

S**2 before annihilation = 0.7579

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 3.7684 7.2110 8.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9749 -212.4538 -198.5479 -0.0108 -0.0025 8.4595

Report data Creative Commons License
This HTML file Creative Commons License