GENERAL INFO

Title: TS(2-4)g
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5409
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: -1137.96264133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4322 -1.4791 5.4928 6.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9165 -123.4380 -100.0027 0.4971 -10.8756 -6.2009

JOB |

Energies

Energy Value Units
SCF Done: -1137.96264133 Eh
Zero-point correction 0.343961 Eh
Thermal correction to Energy 0.368181 Eh
Thermal correction to Enthalpy 0.369125 Eh
Thermal correction to Gibbs Free Energy 0.288174 Eh
Sum of electronic and zero-point Energies -1137.618680 Eh
Sum of electronic and thermal Energies -1137.594461 Eh
Sum of electronic and thermal Enthalpies -1137.593516 Eh
Sum of electronic and thermal Free Energies -1137.674467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4322 -1.4792 5.4928 6.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9165 -123.4380 -100.0027 0.4971 -10.8756 -6.2009

Report data Creative Commons License
This HTML file Creative Commons License