GENERAL INFO

Title: TS(4-7)b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5510
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: -1253.47715378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1736 -0.1524 1.5110 4.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6744 -133.5993 -143.8783 -4.4781 2.2809 1.9537

JOB |

Energies

Energy Value Units
SCF Done: -1253.47715378 Eh
Zero-point correction 0.391246 Eh
Thermal correction to Energy 0.414859 Eh
Thermal correction to Enthalpy 0.415803 Eh
Thermal correction to Gibbs Free Energy 0.336712 Eh
Sum of electronic and zero-point Energies -1253.085908 Eh
Sum of electronic and thermal Energies -1253.062295 Eh
Sum of electronic and thermal Enthalpies -1253.061350 Eh
Sum of electronic and thermal Free Energies -1253.140442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1736 -0.1524 1.5110 4.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6744 -133.5993 -143.8784 -4.4780 2.2809 1.9537

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