GENERAL INFO

Title: TSA3b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87712
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: -1321.10351425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3093 -4.5406 -7.3897 8.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4186 -125.3246 -109.0392 -7.0788 1.7932 -3.4852

JOB |

Energies

Energy Value Units
SCF Done: -1321.10351425 Eh
Zero-point correction 0.338629 Eh
Thermal correction to Energy 0.361040 Eh
Thermal correction to Enthalpy 0.361984 Eh
Thermal correction to Gibbs Free Energy 0.284803 Eh
Sum of electronic and zero-point Energies -1320.764885 Eh
Sum of electronic and thermal Energies -1320.742474 Eh
Sum of electronic and thermal Enthalpies -1320.741530 Eh
Sum of electronic and thermal Free Energies -1320.818711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3093 -4.5406 -7.3897 8.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4186 -125.3246 -109.0391 -7.0788 1.7932 -3.4852

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