GENERAL INFO

Title: TSA3aiso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87713
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: -1321.11567863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8994 2.6639 2.0659 3.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1804 -136.0056 -61.5910 8.0960 20.3593 7.2212

JOB |

Energies

Energy Value Units
SCF Done: -1321.11567863 Eh
Zero-point correction 0.338829 Eh
Thermal correction to Energy 0.361580 Eh
Thermal correction to Enthalpy 0.362524 Eh
Thermal correction to Gibbs Free Energy 0.285028 Eh
Sum of electronic and zero-point Energies -1320.776850 Eh
Sum of electronic and thermal Energies -1320.754099 Eh
Sum of electronic and thermal Enthalpies -1320.753155 Eh
Sum of electronic and thermal Free Energies -1320.830651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8994 2.6639 2.0659 3.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1803 -136.0056 -61.5908 8.0960 20.3593 7.2212

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