GENERAL INFO

Title: TStm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C12H23BrAuPSn
Calculation type: Geometry optimization TS
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: -965.193280601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8915 6.9573 2.4602 8.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5004 -173.5404 -120.8505 -5.0261 2.3586 9.1571

JOB |

Energies

Energy Value Units
SCF Done: -965.193280601 Eh
Zero-point correction 0.316374 Eh
Thermal correction to Energy 0.341276 Eh
Thermal correction to Enthalpy 0.342220 Eh
Thermal correction to Gibbs Free Energy 0.259060 Eh
Sum of electronic and zero-point Energies -964.876907 Eh
Sum of electronic and thermal Energies -964.852004 Eh
Sum of electronic and thermal Enthalpies -964.851060 Eh
Sum of electronic and thermal Free Energies -964.934221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8915 6.9573 2.4602 8.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5005 -173.5405 -120.8505 -5.0261 2.3586 9.1572

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