GENERAL INFO

Title: /HFIP_FES/A_AuClIPr+propyne AuClIPr+propyne_opt+freq_hfip
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/302085
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C30H40ClAuN2
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: -1870.84157442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8114 -5.9567 -12.0767 13.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1750 -226.5138 -243.5031 -2.6993 -4.7212 -13.6913

JOB |

Energies

Energy Value Units
SCF Done: -1870.84157442 Eh
Zero-point correction 0.629596 Eh
Thermal correction to Energy 0.669116 Eh
Thermal correction to Enthalpy 0.670060 Eh
Thermal correction to Gibbs Free Energy 0.552910 Eh
Sum of electronic and zero-point Energies -1870.211978 Eh
Sum of electronic and thermal Energies -1870.172458 Eh
Sum of electronic and thermal Enthalpies -1870.171514 Eh
Sum of electronic and thermal Free Energies -1870.288665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8114 -5.9567 -12.0767 13.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1750 -226.5138 -243.5031 -2.6993 -4.7212 -13.6913

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