GENERAL INFO

Title: TS(4-5)e
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5427
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: -1266.01906540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2061 0.8276 6.1875 8.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1397 -138.7064 -131.6687 -31.1296 -12.4518 4.5911

JOB |

Energies

Energy Value Units
SCF Done: -1266.01906540 Eh
Zero-point correction 0.381510 Eh
Thermal correction to Energy 0.406477 Eh
Thermal correction to Enthalpy 0.407421 Eh
Thermal correction to Gibbs Free Energy 0.324657 Eh
Sum of electronic and zero-point Energies -1265.637555 Eh
Sum of electronic and thermal Energies -1265.612589 Eh
Sum of electronic and thermal Enthalpies -1265.611644 Eh
Sum of electronic and thermal Free Energies -1265.694409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2061 0.8276 6.1875 8.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1397 -138.7063 -131.6687 -31.1296 -12.4518 4.5911

Report data Creative Commons License
This HTML file Creative Commons License