GENERAL INFO

Title: TSA2_Me
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C5H15AuIP
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: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent IodoMethane
Eps= 6.865000
Eps(inf)= 2.365444

JOB |

Energies

Energy Value Units
SCF Done: -688.195335890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9016 -2.3318 9.1404 15.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5887 -96.5586 -130.5856 13.8944 -18.3839 13.1030

JOB |

Energies

Energy Value Units
SCF Done: -688.195335890 Eh
Zero-point correction 0.187719 Eh
Thermal correction to Energy 0.202948 Eh
Thermal correction to Enthalpy 0.203893 Eh
Thermal correction to Gibbs Free Energy 0.141955 Eh
Sum of electronic and zero-point Energies -688.007617 Eh
Sum of electronic and thermal Energies -687.992388 Eh
Sum of electronic and thermal Enthalpies -687.991443 Eh
Sum of electronic and thermal Free Energies -688.053380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9016 -2.3318 9.1404 15.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5887 -96.5586 -130.5856 13.8944 -18.3839 13.1030

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