GENERAL INFO

Title: TS(4-7)d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5435
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: -1266.01538203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5638 1.6521 8.3565 12.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4496 -112.7160 -124.2063 26.9580 0.1626 -5.6794

JOB |

Energies

Energy Value Units
SCF Done: -1266.01538203 Eh
Zero-point correction 0.381543 Eh
Thermal correction to Energy 0.406334 Eh
Thermal correction to Enthalpy 0.407278 Eh
Thermal correction to Gibbs Free Energy 0.325671 Eh
Sum of electronic and zero-point Energies -1265.633839 Eh
Sum of electronic and thermal Energies -1265.609048 Eh
Sum of electronic and thermal Enthalpies -1265.608104 Eh
Sum of electronic and thermal Free Energies -1265.689711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5638 1.6521 8.3565 12.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4496 -112.7160 -124.2063 26.9580 0.1626 -5.6794

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