GENERAL INFO

Title: TS(4c-4ce)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5465
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: -1266.02993973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9147 -2.0207 0.7964 10.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.1588 -158.4858 -150.6791 -1.9037 -12.7449 0.6645

JOB |

Energies

Energy Value Units
SCF Done: -1266.02993973 Eh
Zero-point correction 0.379357 Eh
Thermal correction to Energy 0.405264 Eh
Thermal correction to Enthalpy 0.406208 Eh
Thermal correction to Gibbs Free Energy 0.319174 Eh
Sum of electronic and zero-point Energies -1265.650582 Eh
Sum of electronic and thermal Energies -1265.624676 Eh
Sum of electronic and thermal Enthalpies -1265.623732 Eh
Sum of electronic and thermal Free Energies -1265.710765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9147 -2.0207 0.7964 10.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.1586 -158.4858 -150.6791 -1.9038 -12.7450 0.6645

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