GENERAL INFO

Title: TS(2-3)d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5444
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: -1266.00748139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5845 3.6497 -4.0921 5.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8539 -129.3514 -142.6141 -9.9515 3.2799 8.6544

JOB |

Energies

Energy Value Units
SCF Done: -1266.00748139 Eh
Zero-point correction 0.377402 Eh
Thermal correction to Energy 0.404230 Eh
Thermal correction to Enthalpy 0.405174 Eh
Thermal correction to Gibbs Free Energy 0.316136 Eh
Sum of electronic and zero-point Energies -1265.630079 Eh
Sum of electronic and thermal Energies -1265.603251 Eh
Sum of electronic and thermal Enthalpies -1265.602307 Eh
Sum of electronic and thermal Free Energies -1265.691345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5845 3.6497 -4.0921 5.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8539 -129.3514 -142.6142 -9.9515 3.2799 8.6544

Report data Creative Commons License
This HTML file Creative Commons License