GENERAL INFO

Title: i-ch3-aupme3-ch3_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66964
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
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
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -688.217276464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9272 -2.6556 9.1453 15.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7133 -98.6463 -131.3589 15.0054 -16.8950 13.9430

JOB |

Energies

Energy Value Units
SCF Done: -688.217276464 Eh
Zero-point correction 0.186691 Eh
Thermal correction to Energy 0.201315 Eh
Thermal correction to Enthalpy 0.202260 Eh
Thermal correction to Gibbs Free Energy 0.142061 Eh
Sum of electronic and zero-point Energies -688.030585 Eh
Sum of electronic and thermal Energies -688.015961 Eh
Sum of electronic and thermal Enthalpies -688.015017 Eh
Sum of electronic and thermal Free Energies -688.075216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9271 -2.6556 9.1453 15.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7133 -98.6463 -131.3589 15.0054 -16.8950 13.9430

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