GENERAL INFO

Title: TSE5aN
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87633
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C10H18AuNO2P
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: -1074.09556979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8001 -1.4616 -4.6804 10.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2491 -102.3215 -42.2444 -8.6737 -40.4466 -12.2589

JOB |

Energies

Energy Value Units
SCF Done: -1074.09556979 Eh
Zero-point correction 0.267827 Eh
Thermal correction to Energy 0.286261 Eh
Thermal correction to Enthalpy 0.287205 Eh
Thermal correction to Gibbs Free Energy 0.219628 Eh
Sum of electronic and zero-point Energies -1073.827743 Eh
Sum of electronic and thermal Energies -1073.809309 Eh
Sum of electronic and thermal Enthalpies -1073.808364 Eh
Sum of electronic and thermal Free Energies -1073.875942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8001 -1.4616 -4.6804 10.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2491 -102.3215 -42.2444 -8.6737 -40.4466 -12.2589

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