GENERAL INFO

Title: TS(11-7)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5501
Program: Gaussian 09 EM64L-G09RevD.01
Author: de Orbe, M. Elena
Formula: C 20 H 25 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: -1253.46993836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0985 3.3050 8.6064 13.6738

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0826 -123.7219 -119.1807 12.0244 -29.2687 -1.6173

JOB |

Energies

Energy Value Units
SCF Done: -1253.46993836 Eh
Zero-point correction 0.390436 Eh
Thermal correction to Energy 0.414418 Eh
Thermal correction to Enthalpy 0.415362 Eh
Thermal correction to Gibbs Free Energy 0.333813 Eh
Sum of electronic and zero-point Energies -1253.079502 Eh
Sum of electronic and thermal Energies -1253.055521 Eh
Sum of electronic and thermal Enthalpies -1253.054576 Eh
Sum of electronic and thermal Free Energies -1253.136125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0985 3.3049 8.6064 13.6738

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0826 -123.7219 -119.1807 12.0245 -29.2687 -1.6173

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