GENERAL INFO

Title: TS(4-7)h
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5416
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: -1137.98774789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8477 3.6170 10.4525 13.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3781 -106.8040 -77.3977 13.8872 2.5485 -1.8530

JOB |

Energies

Energy Value Units
SCF Done: -1137.98774789 Eh
Zero-point correction 0.348893 Eh
Thermal correction to Energy 0.371286 Eh
Thermal correction to Enthalpy 0.372231 Eh
Thermal correction to Gibbs Free Energy 0.295694 Eh
Sum of electronic and zero-point Energies -1137.638855 Eh
Sum of electronic and thermal Energies -1137.616461 Eh
Sum of electronic and thermal Enthalpies -1137.615517 Eh
Sum of electronic and thermal Free Energies -1137.692054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8477 3.6170 10.4525 13.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3780 -106.8041 -77.3978 13.8872 2.5484 -1.8530

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