GENERAL INFO

Title: TS(4-5)i
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5486
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: -1214.19456595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8179 1.6731 -1.6941 2.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3536 -134.3131 -119.2329 -0.0494 -20.8434 8.4163

JOB |

Energies

Energy Value Units
SCF Done: -1214.19456595 Eh
Zero-point correction 0.363195 Eh
Thermal correction to Energy 0.385667 Eh
Thermal correction to Enthalpy 0.386611 Eh
Thermal correction to Gibbs Free Energy 0.307820 Eh
Sum of electronic and zero-point Energies -1213.831371 Eh
Sum of electronic and thermal Energies -1213.808899 Eh
Sum of electronic and thermal Enthalpies -1213.807955 Eh
Sum of electronic and thermal Free Energies -1213.886746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8179 1.6731 -1.6941 2.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3536 -134.3131 -119.2329 -0.0495 -20.8433 8.4163

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