GENERAL INFO

Title: TS(2-4)h
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5406
Program: Gaussian 09 EM64L-G09RevA.02
Author: de Orbe, M. Elena
Formula: C 17 H 23 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
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1137.96864593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3727 -0.3202 6.9866 7.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2835 -112.9617 -85.1678 -4.1060 -24.5367 -15.7097

JOB |

Energies

Energy Value Units
SCF Done: -1137.96864593 Eh
Zero-point correction 0.345077 Eh
Thermal correction to Energy 0.368995 Eh
Thermal correction to Enthalpy 0.369940 Eh
Thermal correction to Gibbs Free Energy 0.288751 Eh
Sum of electronic and zero-point Energies -1137.623569 Eh
Sum of electronic and thermal Energies -1137.599651 Eh
Sum of electronic and thermal Enthalpies -1137.598706 Eh
Sum of electronic and thermal Free Energies -1137.679895 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3727 -0.3202 6.9866 7.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2834 -112.9617 -85.1678 -4.1060 -24.5367 -15.7097

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