GENERAL INFO

Title: TS(4e-4f)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5462
Program: Gaussian 09 EM64L-G09RevD.01
Author: de Orbe, M. Elena
Formula: C 20 H 24 Br 1 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: -1266.01773971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7449 -0.0177 9.5734 15.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.6280 -137.4254 -129.8356 -37.6405 -61.9942 7.6829

JOB |

Energies

Energy Value Units
SCF Done: -1266.01773971 Eh
Zero-point correction 0.381044 Eh
Thermal correction to Energy 0.406210 Eh
Thermal correction to Enthalpy 0.407154 Eh
Thermal correction to Gibbs Free Energy 0.323647 Eh
Sum of electronic and zero-point Energies -1265.636696 Eh
Sum of electronic and thermal Energies -1265.611530 Eh
Sum of electronic and thermal Enthalpies -1265.610586 Eh
Sum of electronic and thermal Free Energies -1265.694093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7449 -0.0177 9.5734 15.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.6281 -137.4255 -129.8355 -37.6405 -61.9943 7.6829

Report data Creative Commons License
This HTML file Creative Commons License