GENERAL INFO

Title: Mo-4-alt2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C31H58BMoN2O3P2Na
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: -2487.85152738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.7281 -0.0089 17.2794 26.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.3842 -277.2327 -287.4401 -2.9346 30.3745 0.7570

JOB |

Energies

Energy Value Units
SCF Done: -2487.85152738 Eh
Zero-point correction 0.843948 Eh
Thermal correction to Energy 0.923301 Eh
Thermal correction to Enthalpy 0.924483 Eh
Thermal correction to Gibbs Free Energy 0.724570 Eh
Sum of electronic and zero-point Energies -2487.007579 Eh
Sum of electronic and thermal Energies -2486.928227 Eh
Sum of electronic and thermal Enthalpies -2486.927045 Eh
Sum of electronic and thermal Free Energies -2487.126958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.7281 -0.0089 17.2794 26.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.3842 -277.2327 -287.4401 -2.9346 30.3745 0.7570

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