GENERAL INFO

Title: Mo-ts-6-7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C26H47MoN2O3P2Na
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

Frozen section

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: -2265.93296712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8048 6.2710 3.2792 7.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.6229 -246.5463 -228.4027 -12.8020 10.6496 9.2533

JOB |

Energies

Energy Value Units
SCF Done: -2265.93166626 Eh
Zero-point correction 0.689095 Eh
Thermal correction to Energy 0.754169 Eh
Thermal correction to Enthalpy 0.755350 Eh
Thermal correction to Gibbs Free Energy 0.586888 Eh
Sum of electronic and zero-point Energies -2265.242571 Eh
Sum of electronic and thermal Energies -2265.177498 Eh
Sum of electronic and thermal Enthalpies -2265.176316 Eh
Sum of electronic and thermal Free Energies -2265.344778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7066 5.4588 2.7157 6.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.9431 -245.2443 -227.8634 -10.6350 10.4479 9.6254

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