GENERAL INFO

Title: 3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C9H14Sn
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: -354.797518062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1512 -0.3355 0.2443 0.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7805 -69.1607 -71.0517 0.0032 -3.6316 -3.0720

JOB |

Energies

Energy Value Units
SCF Done: -354.797518062 Eh
Zero-point correction 0.198742 Eh
Thermal correction to Energy 0.212348 Eh
Thermal correction to Enthalpy 0.213293 Eh
Thermal correction to Gibbs Free Energy 0.157193 Eh
Sum of electronic and zero-point Energies -354.598776 Eh
Sum of electronic and thermal Energies -354.585170 Eh
Sum of electronic and thermal Enthalpies -354.584225 Eh
Sum of electronic and thermal Free Energies -354.640325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1512 -0.3355 0.2443 0.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7806 -69.1607 -71.0517 0.0032 -3.6315 -3.0720

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