GENERAL INFO

Title: br-ch3-aupme3-ch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67106
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H15BrAuP
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -689.990949335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7106 -3.0057 9.6827 16.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8063 -94.6476 -124.9237 16.6399 -17.1818 15.4283

JOB |

Energies

Energy Value Units
SCF Done: -689.990949335 Eh
Zero-point correction 0.186863 Eh
Thermal correction to Energy 0.202309 Eh
Thermal correction to Enthalpy 0.203253 Eh
Thermal correction to Gibbs Free Energy 0.140440 Eh
Sum of electronic and zero-point Energies -689.804086 Eh
Sum of electronic and thermal Energies -689.788640 Eh
Sum of electronic and thermal Enthalpies -689.787696 Eh
Sum of electronic and thermal Free Energies -689.850509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7106 -3.0057 9.6828 16.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8063 -94.6476 -124.9237 16.6399 -17.1818 15.4283

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