GENERAL INFO

Title: Alk_SnMe3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199240
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C11H14Sn
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -430.812086091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5148 0.0004 0.0611 0.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3525 -75.1940 -84.7608 -0.0007 0.1437 0.0011

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Energies

Energy Value Units
SCF Done: -430.812086091 Eh
Zero-point correction 0.210414 Eh
Thermal correction to Energy 0.226254 Eh
Thermal correction to Enthalpy 0.227198 Eh
Thermal correction to Gibbs Free Energy 0.163752 Eh
Sum of electronic and zero-point Energies -430.601672 Eh
Sum of electronic and thermal Energies -430.585832 Eh
Sum of electronic and thermal Enthalpies -430.584888 Eh
Sum of electronic and thermal Free Energies -430.648334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5148 0.0004 0.0611 0.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3525 -75.1940 -84.7608 -0.0007 0.1437 0.0011

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