GENERAL INFO

Title: Mo-9b-alt2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193750
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C20H42MoNO3P2Na
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: -1979.75296653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -5.5224 1.0736 5.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9223 -199.3565 -202.0485 0.0097 0.0060 23.8176

JOB |

Energies

Energy Value Units
SCF Done: -1979.75296653 Eh
Zero-point correction 0.595833 Eh
Thermal correction to Energy 0.652817 Eh
Thermal correction to Enthalpy 0.653998 Eh
Thermal correction to Gibbs Free Energy 0.502357 Eh
Sum of electronic and zero-point Energies -1979.157133 Eh
Sum of electronic and thermal Energies -1979.100150 Eh
Sum of electronic and thermal Enthalpies -1979.098968 Eh
Sum of electronic and thermal Free Energies -1979.250610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -5.5224 1.0736 5.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9223 -199.3565 -202.0485 0.0097 0.0060 23.8176

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