GENERAL INFO

Title: /HFIP_FES/TS2_hfip TS2_opt+freq_hfip
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/302073
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C30H38ClF6AuN2O
Calculation type: Geometry optimization TS
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: -2543.48071249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2500 1.0304 2.0677 11.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.8661 -251.2034 -259.0564 19.3710 -2.5148 0.7112

JOB |

Energies

Energy Value Units
SCF Done: -2543.48071249 Eh
Zero-point correction 0.636960 Eh
Thermal correction to Energy 0.680366 Eh
Thermal correction to Enthalpy 0.681311 Eh
Thermal correction to Gibbs Free Energy 0.559837 Eh
Sum of electronic and zero-point Energies -2542.843753 Eh
Sum of electronic and thermal Energies -2542.800346 Eh
Sum of electronic and thermal Enthalpies -2542.799402 Eh
Sum of electronic and thermal Free Energies -2542.920875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2500 1.0304 2.0677 11.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.8661 -251.2034 -259.0564 19.3710 -2.5148 0.7112

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