GENERAL INFO

Title: TS(5-8)d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5445
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: -1266.02389673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5565 -4.8475 4.9497 8.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2908 -150.8191 -133.8550 6.6807 5.3669 -6.3266

JOB |

Energies

Energy Value Units
SCF Done: -1266.02389673 Eh
Zero-point correction 0.378877 Eh
Thermal correction to Energy 0.404800 Eh
Thermal correction to Enthalpy 0.405744 Eh
Thermal correction to Gibbs Free Energy 0.320974 Eh
Sum of electronic and zero-point Energies -1265.645019 Eh
Sum of electronic and thermal Energies -1265.619097 Eh
Sum of electronic and thermal Enthalpies -1265.618153 Eh
Sum of electronic and thermal Free Energies -1265.702923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5565 -4.8475 4.9497 8.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2908 -150.8192 -133.8551 6.6807 5.3669 -6.3266

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