GENERAL INFO

Title: TS(4df-4f)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5463
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: -1266.02901800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1400 5.1811 5.1700 16.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
5.8155 -140.4115 -146.8584 -49.7694 -3.5990 3.4733

JOB |

Energies

Energy Value Units
SCF Done: -1266.02901800 Eh
Zero-point correction 0.380695 Eh
Thermal correction to Energy 0.405884 Eh
Thermal correction to Enthalpy 0.406828 Eh
Thermal correction to Gibbs Free Energy 0.323052 Eh
Sum of electronic and zero-point Energies -1265.648323 Eh
Sum of electronic and thermal Energies -1265.623134 Eh
Sum of electronic and thermal Enthalpies -1265.622190 Eh
Sum of electronic and thermal Free Energies -1265.705966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1400 5.1811 5.1700 16.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
5.8155 -140.4115 -146.8584 -49.7694 -3.5990 3.4733

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