GENERAL INFO

Title: TSI4-5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64693
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H21AuP
Calculation type: Geometry optimization TS
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 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: -1061.35670461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8173 -0.2517 2.9650 3.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4034 -108.3604 -27.2686 -0.4841 -3.2418 2.2404

JOB |

Energies

Energy Value Units
SCF Done: -1061.35670461 Eh
Zero-point correction 0.311439 Eh
Thermal correction to Energy 0.330970 Eh
Thermal correction to Enthalpy 0.331914 Eh
Thermal correction to Gibbs Free Energy 0.260339 Eh
Sum of electronic and zero-point Energies -1061.045266 Eh
Sum of electronic and thermal Energies -1061.025734 Eh
Sum of electronic and thermal Enthalpies -1061.024790 Eh
Sum of electronic and thermal Free Energies -1061.096366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8173 -0.2517 2.9650 3.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4034 -108.3604 -27.2687 -0.4840 -3.2418 2.2404

Report data Creative Commons License
This HTML file Creative Commons License