GENERAL INFO

Title: /HFIP_FES/E_AuClIPrHFIP+propyne AuClIPrHFIP+propyne_opt+freq_hfip
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/302071
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C33H42ClF6AuN2O
Calculation type: Geometry optimization Minimum
Method(s): RMN15
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 Generic
Eps= 16.700000
Eps(inf)= 1.625625

JOB |

Energies

Energy Value Units
SCF Done: -2660.02643976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8954 -6.1867 4.8586 14.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.8569 -284.9516 -280.9617 2.9502 -0.2302 2.1364

JOB |

Energies

Energy Value Units
SCF Done: -2660.02643976 Eh
Zero-point correction 0.693175 Eh
Thermal correction to Energy 0.743562 Eh
Thermal correction to Enthalpy 0.744506 Eh
Thermal correction to Gibbs Free Energy 0.604802 Eh
Sum of electronic and zero-point Energies -2659.333265 Eh
Sum of electronic and thermal Energies -2659.282878 Eh
Sum of electronic and thermal Enthalpies -2659.281934 Eh
Sum of electronic and thermal Free Energies -2659.421638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8954 -6.1867 4.8586 14.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.8569 -284.9516 -280.9617 2.9502 -0.2302 2.1364

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