GENERAL INFO

Title: Mo-3-alt1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C18H36MoNO2P2Na
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: -1824.75601112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 -2.7542 9.4508 9.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9170 -179.6224 -203.4589 0.0103 -0.0026 -14.0557

JOB |

Energies

Energy Value Units
SCF Done: -1824.75601112 Eh
Zero-point correction 0.511246 Eh
Thermal correction to Energy 0.561945 Eh
Thermal correction to Enthalpy 0.563127 Eh
Thermal correction to Gibbs Free Energy 0.422668 Eh
Sum of electronic and zero-point Energies -1824.244766 Eh
Sum of electronic and thermal Energies -1824.194066 Eh
Sum of electronic and thermal Enthalpies -1824.192884 Eh
Sum of electronic and thermal Free Energies -1824.333343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 -2.7542 9.4508 9.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9170 -179.6224 -203.4589 0.0103 -0.0026 -14.0557

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