GENERAL INFO

Title: Me3SnBr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C3H9BrSn
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -136.576574890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7370 2.8974 -1.2509 5.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2123 -51.8814 -57.3144 -6.0209 -9.3314 7.7608

JOB |

Energies

Energy Value Units
SCF Done: -136.576574890 Eh
Zero-point correction 0.109655 Eh
Thermal correction to Energy 0.119946 Eh
Thermal correction to Enthalpy 0.120890 Eh
Thermal correction to Gibbs Free Energy 0.071628 Eh
Sum of electronic and zero-point Energies -136.466920 Eh
Sum of electronic and thermal Energies -136.456629 Eh
Sum of electronic and thermal Enthalpies -136.455685 Eh
Sum of electronic and thermal Free Energies -136.504947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7370 2.8974 -1.2509 5.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2123 -51.8814 -57.3144 -6.0209 -9.3314 7.7608

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