GENERAL INFO

Title: TS(4ce-4e)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5461
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: -1266.03083113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6025 9.0128 5.8451 16.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.2546 -131.0194 -145.4234 -60.2527 3.0102 6.9958

JOB |

Energies

Energy Value Units
SCF Done: -1266.03083113 Eh
Zero-point correction 0.379726 Eh
Thermal correction to Energy 0.405382 Eh
Thermal correction to Enthalpy 0.406326 Eh
Thermal correction to Gibbs Free Energy 0.320814 Eh
Sum of electronic and zero-point Energies -1265.651105 Eh
Sum of electronic and thermal Energies -1265.625450 Eh
Sum of electronic and thermal Enthalpies -1265.624505 Eh
Sum of electronic and thermal Free Energies -1265.710017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6025 9.0128 5.8451 16.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.2545 -131.0194 -145.4234 -60.2527 3.0102 6.9958

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