GENERAL INFO

Title: TS(5f-5d)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5467
Program: Gaussian 09 EM64L-G09RevD.01
Author: de Orbe, M. Elena
Formula: C 20 H 24 Br 1 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: -1266.01788115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8796 3.3105 9.7692 17.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3742 -144.5469 -122.6811 -41.9383 -44.3266 17.8372

JOB |

Energies

Energy Value Units
SCF Done: -1266.01788115 Eh
Zero-point correction 0.380893 Eh
Thermal correction to Energy 0.405783 Eh
Thermal correction to Enthalpy 0.406727 Eh
Thermal correction to Gibbs Free Energy 0.324927 Eh
Sum of electronic and zero-point Energies -1265.636988 Eh
Sum of electronic and thermal Energies -1265.612098 Eh
Sum of electronic and thermal Enthalpies -1265.611154 Eh
Sum of electronic and thermal Free Energies -1265.692954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8796 3.3105 9.7692 17.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3743 -144.5470 -122.6812 -41.9383 -44.3266 17.8372

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