GENERAL INFO

Title: TSA7ipr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67173
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C22H38BrAuO2P
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

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: -1501.90515599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7206 7.4458 -1.9703 7.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4853 -43.6662 -171.6031 1.5408 1.2558 -6.7631

JOB |

Energies

Energy Value Units
SCF Done: -1501.90517609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7145 7.4691 -1.9997 7.9199

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4673 -43.4777 -171.6196 1.5206 1.3022 -6.8816

JOB |

Energies

Energy Value Units
SCF Done: -1501.90517609 Eh
Zero-point correction 0.554799 Eh
Thermal correction to Energy 0.590576 Eh
Thermal correction to Enthalpy 0.591521 Eh
Thermal correction to Gibbs Free Energy 0.483438 Eh
Sum of electronic and zero-point Energies -1501.350377 Eh
Sum of electronic and thermal Energies -1501.314600 Eh
Sum of electronic and thermal Enthalpies -1501.313655 Eh
Sum of electronic and thermal Free Energies -1501.421738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7145 7.4691 -1.9997 7.9199

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4673 -43.4777 -171.6196 1.5206 1.3022 -6.8816

Report data Creative Commons License
This HTML file Creative Commons License