GENERAL INFO

Title: TSE7dN
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87622
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: -1073.61565639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1635 -5.7439 -13.9654 17.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1652 -113.5617 -104.3167 -12.3616 -39.6487 -27.6241

JOB |

Energies

Energy Value Units
SCF Done: -1073.61565639 Eh
Zero-point correction 0.254383 Eh
Thermal correction to Energy 0.272804 Eh
Thermal correction to Enthalpy 0.273748 Eh
Thermal correction to Gibbs Free Energy 0.205490 Eh
Sum of electronic and zero-point Energies -1073.361273 Eh
Sum of electronic and thermal Energies -1073.342852 Eh
Sum of electronic and thermal Enthalpies -1073.341908 Eh
Sum of electronic and thermal Free Energies -1073.410166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1635 -5.7439 -13.9655 17.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1653 -113.5617 -104.3168 -12.3616 -39.6487 -27.6241

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