GENERAL INFO

Title: TS(7-10)h
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5395
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: -1137.97965738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0219 -0.2329 4.2306 4.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6621 -129.9940 -89.1635 -3.9504 7.4590 -10.8455

JOB |

Energies

Energy Value Units
SCF Done: -1137.97965738 Eh
Zero-point correction 0.345462 Eh
Thermal correction to Energy 0.368871 Eh
Thermal correction to Enthalpy 0.369815 Eh
Thermal correction to Gibbs Free Energy 0.289038 Eh
Sum of electronic and zero-point Energies -1137.634195 Eh
Sum of electronic and thermal Energies -1137.610786 Eh
Sum of electronic and thermal Enthalpies -1137.609842 Eh
Sum of electronic and thermal Free Energies -1137.690619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0219 -0.2329 4.2306 4.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6621 -129.9940 -89.1635 -3.9504 7.4590 -10.8455

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