GENERAL INFO

Title: TSB3b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87693
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H22AuNO2P
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: -1305.14791988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3260 -2.1174 -7.1848 8.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9239 -129.7994 -110.5751 -0.4460 5.6513 -2.2832

JOB |

Energies

Energy Value Units
SCF Done: -1305.14791988 Eh
Zero-point correction 0.352095 Eh
Thermal correction to Energy 0.374736 Eh
Thermal correction to Enthalpy 0.375680 Eh
Thermal correction to Gibbs Free Energy 0.297874 Eh
Sum of electronic and zero-point Energies -1304.795825 Eh
Sum of electronic and thermal Energies -1304.773184 Eh
Sum of electronic and thermal Enthalpies -1304.772239 Eh
Sum of electronic and thermal Free Energies -1304.850046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3260 -2.1174 -7.1848 8.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9239 -129.7994 -110.5751 -0.4460 5.6513 -2.2832

Report data Creative Commons License
This HTML file Creative Commons License