GENERAL INFO

Title: TSA3biso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87711
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H21AuN2O2P
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: -1321.11528899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3452 0.7511 1.8353 2.3963

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7813 -135.3219 -57.2445 0.0223 13.8998 -0.5111

JOB |

Energies

Energy Value Units
SCF Done: -1321.11528899 Eh
Zero-point correction 0.339089 Eh
Thermal correction to Energy 0.361694 Eh
Thermal correction to Enthalpy 0.362638 Eh
Thermal correction to Gibbs Free Energy 0.285225 Eh
Sum of electronic and zero-point Energies -1320.776200 Eh
Sum of electronic and thermal Energies -1320.753595 Eh
Sum of electronic and thermal Enthalpies -1320.752651 Eh
Sum of electronic and thermal Free Energies -1320.830064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3452 0.7511 1.8353 2.3963

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7813 -135.3219 -57.2446 0.0222 13.8999 -0.5111

Report data Creative Commons License
This HTML file Creative Commons License