GENERAL INFO

Title: TSE2_SM11
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87651
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C8H19AuN2O2P
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: -1053.22532087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8513 -0.8037 -5.8697 6.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0150 -97.0431 -43.4619 -1.1927 3.6780 6.7950

JOB |

Energies

Energy Value Units
SCF Done: -1053.22532087 Eh
Zero-point correction 0.272854 Eh
Thermal correction to Energy 0.293748 Eh
Thermal correction to Enthalpy 0.294692 Eh
Thermal correction to Gibbs Free Energy 0.219237 Eh
Sum of electronic and zero-point Energies -1052.952467 Eh
Sum of electronic and thermal Energies -1052.931573 Eh
Sum of electronic and thermal Enthalpies -1052.930628 Eh
Sum of electronic and thermal Free Energies -1053.006083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8513 -0.8037 -5.8697 6.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0150 -97.0431 -43.4618 -1.1927 3.6779 6.7949

Report data Creative Commons License
This HTML file Creative Commons License