GENERAL INFO

Title: TSI1-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64695
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H21AuP
Calculation type: Geometry optimization TS
Method(s): RBP86 - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1061.31669356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0328 -3.7125 -0.8824 4.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7972 -41.1485 -110.5698 2.9902 3.3977 -5.2588

JOB |

Energies

Energy Value Units
SCF Done: -1061.31669356 Eh
Zero-point correction 0.308019 Eh
Thermal correction to Energy 0.328792 Eh
Thermal correction to Enthalpy 0.329737 Eh
Thermal correction to Gibbs Free Energy 0.254366 Eh
Sum of electronic and zero-point Energies -1061.008674 Eh
Sum of electronic and thermal Energies -1060.987901 Eh
Sum of electronic and thermal Enthalpies -1060.986957 Eh
Sum of electronic and thermal Free Energies -1061.062327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0328 -3.7125 -0.8824 4.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7972 -41.1485 -110.5698 2.9902 3.3977 -5.2589

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