GENERAL INFO

Title: TS(2-3)f
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5478
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: -1266.00944044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9152 6.3301 -2.9808 7.0564

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2984 -120.8816 -149.0058 -15.5076 1.5785 -8.1281

JOB |

Energies

Energy Value Units
SCF Done: -1266.00944045 Eh
Zero-point correction 0.377288 Eh
Thermal correction to Energy 0.403875 Eh
Thermal correction to Enthalpy 0.404819 Eh
Thermal correction to Gibbs Free Energy 0.317875 Eh
Sum of electronic and zero-point Energies -1265.632152 Eh
Sum of electronic and thermal Energies -1265.605565 Eh
Sum of electronic and thermal Enthalpies -1265.604621 Eh
Sum of electronic and thermal Free Energies -1265.691565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9152 6.3301 -2.9808 7.0564

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2984 -120.8816 -149.0058 -15.5076 1.5785 -8.1281

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