GENERAL INFO

Title: /HFIP_FES/F_AuIPrpropyne+ClHFIP AuIPrpropyne+ClHFIP_opt+freq_hfip
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/302069
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: -2660.01808111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5157 17.2332 5.3425 18.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.7610 -295.8782 -280.2907 2.4906 -14.6869 -8.4978

JOB |

Energies

Energy Value Units
SCF Done: -2660.01808111 Eh
Zero-point correction 0.693562 Eh
Thermal correction to Energy 0.743113 Eh
Thermal correction to Enthalpy 0.744058 Eh
Thermal correction to Gibbs Free Energy 0.607743 Eh
Sum of electronic and zero-point Energies -2659.324519 Eh
Sum of electronic and thermal Energies -2659.274968 Eh
Sum of electronic and thermal Enthalpies -2659.274023 Eh
Sum of electronic and thermal Free Energies -2659.410338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5157 17.2332 5.3425 18.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.7610 -295.8782 -280.2907 2.4906 -14.6869 -8.4978

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