GENERAL INFO

Title: TS(2-3)c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5453
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: -1266.00628603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4896 4.9179 -7.0332 8.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6034 -122.1863 -142.1378 -7.7261 14.7779 -2.0388

JOB |

Energies

Energy Value Units
SCF Done: -1266.00628603 Eh
Zero-point correction 0.378041 Eh
Thermal correction to Energy 0.404677 Eh
Thermal correction to Enthalpy 0.405621 Eh
Thermal correction to Gibbs Free Energy 0.316742 Eh
Sum of electronic and zero-point Energies -1265.628245 Eh
Sum of electronic and thermal Energies -1265.601609 Eh
Sum of electronic and thermal Enthalpies -1265.600665 Eh
Sum of electronic and thermal Free Energies -1265.689544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4896 4.9179 -7.0332 8.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6035 -122.1863 -142.1378 -7.7261 14.7779 -2.0388

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