GENERAL INFO

Title: TSH1-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64696
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H25AuP
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - 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: -1139.97599742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5444 -0.3806 0.4264 4.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0014 -75.3798 -125.4363 9.5624 -0.5791 0.2643

JOB |

Energies

Energy Value Units
SCF Done: -1139.97719503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3400 3.4656 1.2259 6.4830

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9814 -55.9422 -124.0117 16.4398 1.3530 6.6435

JOB |

Energies

Energy Value Units
SCF Done: -1139.97719503 Eh
Zero-point correction 0.363340 Eh
Thermal correction to Energy 0.387322 Eh
Thermal correction to Enthalpy 0.388266 Eh
Thermal correction to Gibbs Free Energy 0.306513 Eh
Sum of electronic and zero-point Energies -1139.613855 Eh
Sum of electronic and thermal Energies -1139.589873 Eh
Sum of electronic and thermal Enthalpies -1139.588929 Eh
Sum of electronic and thermal Free Energies -1139.670682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3400 3.4657 1.2259 6.4830

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9813 -55.9420 -124.0117 16.4398 1.3530 6.6435

Report data Creative Commons License
This HTML file Creative Commons License