GENERAL INFO

Title: TSB3aiso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87695
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: -1305.16458441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5910 1.0716 2.6773 2.9437

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7093 -131.5559 -62.7917 5.3518 21.2558 3.1836

JOB |

Energies

Energy Value Units
SCF Done: -1305.16458441 Eh
Zero-point correction 0.353041 Eh
Thermal correction to Energy 0.375598 Eh
Thermal correction to Enthalpy 0.376542 Eh
Thermal correction to Gibbs Free Energy 0.299425 Eh
Sum of electronic and zero-point Energies -1304.811544 Eh
Sum of electronic and thermal Energies -1304.788986 Eh
Sum of electronic and thermal Enthalpies -1304.788042 Eh
Sum of electronic and thermal Free Energies -1304.865159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5910 1.0716 2.6773 2.9437

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7093 -131.5559 -62.7917 5.3518 21.2558 3.1836

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