GENERAL INFO

Title: TS(4-5)b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5508
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: -1253.47780849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5350 3.7027 0.4444 3.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7987 -134.7463 -129.9814 5.0284 16.0382 7.2550

JOB |

Energies

Energy Value Units
SCF Done: -1253.47780849 Eh
Zero-point correction 0.391684 Eh
Thermal correction to Energy 0.415156 Eh
Thermal correction to Enthalpy 0.416101 Eh
Thermal correction to Gibbs Free Energy 0.337394 Eh
Sum of electronic and zero-point Energies -1253.086124 Eh
Sum of electronic and thermal Energies -1253.062652 Eh
Sum of electronic and thermal Enthalpies -1253.061708 Eh
Sum of electronic and thermal Free Energies -1253.140415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5350 3.7027 0.4444 3.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7987 -134.7463 -129.9814 5.0284 16.0382 7.2550

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