GENERAL INFO

Title: TS(4-5)f
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5469
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: -1266.02710392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1335 -2.8671 8.9103 11.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1948 -143.6041 -134.1174 -7.5535 -18.4396 4.1911

JOB |

Energies

Energy Value Units
SCF Done: -1266.02710392 Eh
Zero-point correction 0.380584 Eh
Thermal correction to Energy 0.405841 Eh
Thermal correction to Enthalpy 0.406785 Eh
Thermal correction to Gibbs Free Energy 0.323375 Eh
Sum of electronic and zero-point Energies -1265.646519 Eh
Sum of electronic and thermal Energies -1265.621263 Eh
Sum of electronic and thermal Enthalpies -1265.620318 Eh
Sum of electronic and thermal Free Energies -1265.703729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1335 -2.8671 8.9103 11.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1948 -143.6040 -134.1174 -7.5536 -18.4396 4.1912

Report data Creative Commons License
This HTML file Creative Commons License