GENERAL INFO

Title: TS(4-7)e
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5429
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: -1266.02128242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1404 -2.0010 -0.0526 3.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9549 -154.8418 -153.7017 -2.5253 4.5912 0.2364

JOB |

Energies

Energy Value Units
SCF Done: -1266.02128242 Eh
Zero-point correction 0.380349 Eh
Thermal correction to Energy 0.405765 Eh
Thermal correction to Enthalpy 0.406709 Eh
Thermal correction to Gibbs Free Energy 0.321923 Eh
Sum of electronic and zero-point Energies -1265.640934 Eh
Sum of electronic and thermal Energies -1265.615518 Eh
Sum of electronic and thermal Enthalpies -1265.614574 Eh
Sum of electronic and thermal Free Energies -1265.699360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1404 -2.0010 -0.0526 3.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9550 -154.8417 -153.7017 -2.5253 4.5912 0.2364

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