GENERAL INFO

Title: TS(5-6)b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5507
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: -1253.46795137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3757 -0.7014 -1.2026 4.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0280 -126.6178 -129.0600 12.2643 -6.0656 -3.0932

JOB |

Energies

Energy Value Units
SCF Done: -1253.46795137 Eh
Zero-point correction 0.389398 Eh
Thermal correction to Energy 0.413534 Eh
Thermal correction to Enthalpy 0.414479 Eh
Thermal correction to Gibbs Free Energy 0.333159 Eh
Sum of electronic and zero-point Energies -1253.078554 Eh
Sum of electronic and thermal Energies -1253.054417 Eh
Sum of electronic and thermal Enthalpies -1253.053473 Eh
Sum of electronic and thermal Free Energies -1253.134792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3757 -0.7014 -1.2026 4.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0280 -126.6179 -129.0600 12.2643 -6.0656 -3.0931

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