GENERAL INFO

Title: TS(5i-5k)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5487
Program: Gaussian 09 EM64L-G09RevD.01
Author: de Orbe, M. Elena
Formula: C 19 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 (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: -1214.18744554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0505 1.3780 -1.9430 14.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
7.7892 -124.0846 -133.4743 -15.7772 -28.8583 4.9762

JOB |

Energies

Energy Value Units
SCF Done: -1214.18744554 Eh
Zero-point correction 0.362655 Eh
Thermal correction to Energy 0.384926 Eh
Thermal correction to Enthalpy 0.385870 Eh
Thermal correction to Gibbs Free Energy 0.309114 Eh
Sum of electronic and zero-point Energies -1213.824791 Eh
Sum of electronic and thermal Energies -1213.802519 Eh
Sum of electronic and thermal Enthalpies -1213.801575 Eh
Sum of electronic and thermal Free Energies -1213.878332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0505 1.3780 -1.9430 14.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
7.7893 -124.0845 -133.4743 -15.7773 -28.8583 4.9762

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