GENERAL INFO

Title: tsE-B3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60584
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H26ClAuO4P
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: 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: -2015.90107310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3328 1.5709 0.4666 4.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3511 -111.3441 -168.6425 -11.9557 -20.9585 4.4709

JOB |

Energies

Energy Value Units
SCF Done: -2015.90107310 Eh
Zero-point correction 0.425217 Eh
Thermal correction to Energy 0.455706 Eh
Thermal correction to Enthalpy 0.456651 Eh
Thermal correction to Gibbs Free Energy 0.360165 Eh
Sum of electronic and zero-point Energies -2015.475856 Eh
Sum of electronic and thermal Energies -2015.445367 Eh
Sum of electronic and thermal Enthalpies -2015.444423 Eh
Sum of electronic and thermal Free Energies -2015.540908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3328 1.5709 0.4666 4.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3511 -111.3441 -168.6425 -11.9557 -20.9585 4.4709

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