GENERAL INFO

Title: TS(5-8)j
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5496
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: -1214.20684889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1664 -4.4109 8.9385 10.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2840 -125.3561 -99.1571 3.8032 -16.3176 -9.0930

JOB |

Energies

Energy Value Units
SCF Done: -1214.20684889 Eh
Zero-point correction 0.363558 Eh
Thermal correction to Energy 0.386118 Eh
Thermal correction to Enthalpy 0.387062 Eh
Thermal correction to Gibbs Free Energy 0.309093 Eh
Sum of electronic and zero-point Energies -1213.843291 Eh
Sum of electronic and thermal Energies -1213.820731 Eh
Sum of electronic and thermal Enthalpies -1213.819787 Eh
Sum of electronic and thermal Free Energies -1213.897756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1664 -4.4108 8.9385 10.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2839 -125.3561 -99.1571 3.8032 -16.3176 -9.0930

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