GENERAL INFO

Title: TS(5j-5L)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5488
Program: Gaussian 09 EM64L-G09RevD.01
Author: de Orbe, M. Elena
Formula: C 19 H 23 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: -1214.18767743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4505 6.1773 8.7166 13.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0303 -129.0852 -101.4613 26.3117 41.0780 5.5791

JOB |

Energies

Energy Value Units
SCF Done: -1214.18767743 Eh
Zero-point correction 0.362383 Eh
Thermal correction to Energy 0.384807 Eh
Thermal correction to Enthalpy 0.385751 Eh
Thermal correction to Gibbs Free Energy 0.308118 Eh
Sum of electronic and zero-point Energies -1213.825294 Eh
Sum of electronic and thermal Energies -1213.802871 Eh
Sum of electronic and thermal Enthalpies -1213.801927 Eh
Sum of electronic and thermal Free Energies -1213.879559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4505 6.1773 8.7166 13.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0303 -129.0852 -101.4613 26.3117 41.0780 5.5791

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