GENERAL INFO

Title: Mo-9a-alt2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193755
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C19H40MoNO3P2Na
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: -1940.46273311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 4.7281 2.5183 5.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1210 -179.5005 -207.7469 0.0082 -0.0036 -20.0928

JOB |

Energies

Energy Value Units
SCF Done: -1940.46273311 Eh
Zero-point correction 0.567700 Eh
Thermal correction to Energy 0.622786 Eh
Thermal correction to Enthalpy 0.623968 Eh
Thermal correction to Gibbs Free Energy 0.476437 Eh
Sum of electronic and zero-point Energies -1939.895033 Eh
Sum of electronic and thermal Energies -1939.839947 Eh
Sum of electronic and thermal Enthalpies -1939.838765 Eh
Sum of electronic and thermal Free Energies -1939.986296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 4.7281 2.5183 5.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1211 -179.5006 -207.7469 0.0082 -0.0036 -20.0928

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