GENERAL INFO

Title: TS(4a-4ab)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5541
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: -1253.48191446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0116 -2.3073 2.0286 10.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.1501 -136.6232 -135.2898 -14.4777 -5.0406 0.3221

JOB |

Energies

Energy Value Units
SCF Done: -1253.48191446 Eh
Zero-point correction 0.390915 Eh
Thermal correction to Energy 0.414805 Eh
Thermal correction to Enthalpy 0.415750 Eh
Thermal correction to Gibbs Free Energy 0.335032 Eh
Sum of electronic and zero-point Energies -1253.090999 Eh
Sum of electronic and thermal Energies -1253.067109 Eh
Sum of electronic and thermal Enthalpies -1253.066165 Eh
Sum of electronic and thermal Free Energies -1253.146883 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0115 -2.3073 2.0286 10.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.1501 -136.6231 -135.2898 -14.4778 -5.0406 0.3221

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