GENERAL INFO

Title: TS(5-6)e
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5431
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: -1266.01710077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5379 -2.3983 0.2971 6.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4744 -147.2480 -140.4018 7.1904 -6.6824 1.6975

JOB |

Energies

Energy Value Units
SCF Done: -1266.01710077 Eh
Zero-point correction 0.379777 Eh
Thermal correction to Energy 0.405229 Eh
Thermal correction to Enthalpy 0.406173 Eh
Thermal correction to Gibbs Free Energy 0.321550 Eh
Sum of electronic and zero-point Energies -1265.637324 Eh
Sum of electronic and thermal Energies -1265.611872 Eh
Sum of electronic and thermal Enthalpies -1265.610928 Eh
Sum of electronic and thermal Free Energies -1265.695551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5379 -2.3983 0.2971 6.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4745 -147.2480 -140.4018 7.1904 -6.6823 1.6975

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