GENERAL INFO

Title: TS(12-5)h
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5397
Program: Gaussian 09 EM64L-G09RevD.01
Author: de Orbe, M. Elena
Formula: C 17 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: -1137.99045733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9723 -2.4865 5.7116 8.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0641 -130.1664 -95.1788 -4.2367 -5.9447 -11.2205

JOB |

Energies

Energy Value Units
SCF Done: -1137.99045733 Eh
Zero-point correction 0.348640 Eh
Thermal correction to Energy 0.371121 Eh
Thermal correction to Enthalpy 0.372065 Eh
Thermal correction to Gibbs Free Energy 0.294687 Eh
Sum of electronic and zero-point Energies -1137.641817 Eh
Sum of electronic and thermal Energies -1137.619336 Eh
Sum of electronic and thermal Enthalpies -1137.618392 Eh
Sum of electronic and thermal Free Energies -1137.695770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9723 -2.4865 5.7116 8.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0642 -130.1664 -95.1788 -4.2367 -5.9447 -11.2205

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