GENERAL INFO

Title: Mo-5-alt1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C18H38MoNO2P2Na
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: -1825.95385541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2247 1.3707 -3.9414 4.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3951 -153.7062 -207.4770 -1.0045 0.0511 -1.6112

JOB |

Energies

Energy Value Units
SCF Done: -1825.95385541 Eh
Zero-point correction 0.531858 Eh
Thermal correction to Energy 0.583098 Eh
Thermal correction to Enthalpy 0.584279 Eh
Thermal correction to Gibbs Free Energy 0.445723 Eh
Sum of electronic and zero-point Energies -1825.421997 Eh
Sum of electronic and thermal Energies -1825.370758 Eh
Sum of electronic and thermal Enthalpies -1825.369576 Eh
Sum of electronic and thermal Free Energies -1825.508132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2247 1.3707 -3.9414 4.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3951 -153.7062 -207.4770 -1.0045 0.0511 -1.6112

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