GENERAL INFO

Title: /HFIP_FES/C_AuClIPr_HFIP AuClIPr_HFIP_opt+freq_hfip
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/302081
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C30H38ClF6AuN2O
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: -2543.51078004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8207 -7.0048 -0.5602 13.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.9007 -259.6756 -258.0661 4.7741 1.1796 -1.2053

JOB |

Energies

Energy Value Units
SCF Done: -2543.51078004 Eh
Zero-point correction 0.636330 Eh
Thermal correction to Energy 0.681131 Eh
Thermal correction to Enthalpy 0.682075 Eh
Thermal correction to Gibbs Free Energy 0.554975 Eh
Sum of electronic and zero-point Energies -2542.874450 Eh
Sum of electronic and thermal Energies -2542.829649 Eh
Sum of electronic and thermal Enthalpies -2542.828705 Eh
Sum of electronic and thermal Free Energies -2542.955805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8207 -7.0048 -0.5602 13.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.9007 -259.6756 -258.0661 4.7741 1.1796 -1.2053

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