GENERAL INFO

Title: 9b-TS6-7a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C23H33AuOP
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
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 UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1448.57198018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.1453 -4.1691 5.9792 26.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1056 -137.5224 -141.5941 -35.5383 45.5595 -2.7035

JOB |

Energies

Energy Value Units
SCF Done: -1448.57198018 Eh
Zero-point correction 0.509381 Eh
Thermal correction to Energy 0.537433 Eh
Thermal correction to Enthalpy 0.538378 Eh
Thermal correction to Gibbs Free Energy 0.451221 Eh
Sum of electronic and zero-point Energies -1448.062599 Eh
Sum of electronic and thermal Energies -1448.034547 Eh
Sum of electronic and thermal Enthalpies -1448.033603 Eh
Sum of electronic and thermal Free Energies -1448.120759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.1453 -4.1691 5.9792 26.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1056 -137.5224 -141.5941 -35.5383 45.5595 -2.7035

Report data Creative Commons License
This HTML file Creative Commons License