GENERAL INFO

Title: /HFIP_FES/C2_AuClIPr_HFIP AuClIPr_2HFIP_opt+freq_hfip
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/302079
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C33H40ClF12AuN2O2
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: -3332.69270309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5202 12.3286 0.5622 12.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.2542 -297.6514 -332.5363 10.0276 1.1285 2.7374

JOB |

Energies

Energy Value Units
SCF Done: -3332.69270309 Eh
Zero-point correction 0.699990 Eh
Thermal correction to Energy 0.755681 Eh
Thermal correction to Enthalpy 0.756626 Eh
Thermal correction to Gibbs Free Energy 0.604659 Eh
Sum of electronic and zero-point Energies -3331.992713 Eh
Sum of electronic and thermal Energies -3331.937022 Eh
Sum of electronic and thermal Enthalpies -3331.936077 Eh
Sum of electronic and thermal Free Energies -3332.088044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5202 12.3286 0.5622 12.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.2542 -297.6514 -332.5363 10.0276 1.1285 2.7374

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