GENERAL INFO

Title: TSA3a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87714
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: -1321.10029883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6993 -2.2366 -9.2416 9.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6068 -132.8511 -107.4806 -6.2078 -6.0990 -4.0441

JOB |

Energies

Energy Value Units
SCF Done: -1321.10029883 Eh
Zero-point correction 0.338442 Eh
Thermal correction to Energy 0.361156 Eh
Thermal correction to Enthalpy 0.362100 Eh
Thermal correction to Gibbs Free Energy 0.284057 Eh
Sum of electronic and zero-point Energies -1320.761857 Eh
Sum of electronic and thermal Energies -1320.739143 Eh
Sum of electronic and thermal Enthalpies -1320.738198 Eh
Sum of electronic and thermal Free Energies -1320.816242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6994 -2.2366 -9.2416 9.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6068 -132.8511 -107.4806 -6.2078 -6.0990 -4.0441

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