GENERAL INFO

Title: TSE7cN
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87623
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C10H17AuNO2P
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: 0 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: -1073.63281821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2130 -5.6779 -13.9890 16.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1859 -113.2750 -94.7021 -10.9185 -30.9217 -21.4781

JOB |

Energies

Energy Value Units
SCF Done: -1073.63281821 Eh
Zero-point correction 0.253949 Eh
Thermal correction to Energy 0.273029 Eh
Thermal correction to Enthalpy 0.273973 Eh
Thermal correction to Gibbs Free Energy 0.203741 Eh
Sum of electronic and zero-point Energies -1073.378869 Eh
Sum of electronic and thermal Energies -1073.359789 Eh
Sum of electronic and thermal Enthalpies -1073.358845 Eh
Sum of electronic and thermal Free Energies -1073.429077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2130 -5.6779 -13.9890 16.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1859 -113.2750 -94.7021 -10.9185 -30.9217 -21.4781

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