GENERAL INFO

Title: TS(6-9)a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5520
Program: Gaussian 09 EM64L-G09RevD.01
Author: de Orbe, M. Elena
Formula: C 20 H 25 Au 1 P 1
Calculation type: Geometry optimization TS
Method(s): RM06
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 SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1253.47320256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5628 -3.2909 2.5883 4.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1289 -138.3808 -129.4130 5.6865 14.4246 -2.3647

JOB |

Energies

Energy Value Units
SCF Done: -1253.47320256 Eh
Zero-point correction 0.388629 Eh
Thermal correction to Energy 0.412751 Eh
Thermal correction to Enthalpy 0.413695 Eh
Thermal correction to Gibbs Free Energy 0.333841 Eh
Sum of electronic and zero-point Energies -1253.084574 Eh
Sum of electronic and thermal Energies -1253.060452 Eh
Sum of electronic and thermal Enthalpies -1253.059508 Eh
Sum of electronic and thermal Free Energies -1253.139361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5628 -3.2909 2.5883 4.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1289 -138.3808 -129.4129 5.6865 14.4246 -2.3647

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