GENERAL INFO

Title: /HFIP_FES/TS3_hfip TS3_opt+freq_hfip
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/302067
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C33H42ClF6AuN2O
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: -2660.00869505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7584 -4.4795 -3.7311 14.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.6296 -269.4075 -290.1005 -8.3375 -4.3662 2.3543

JOB |

Energies

Energy Value Units
SCF Done: -2660.00869505 Eh
Zero-point correction 0.692838 Eh
Thermal correction to Energy 0.742222 Eh
Thermal correction to Enthalpy 0.743166 Eh
Thermal correction to Gibbs Free Energy 0.606275 Eh
Sum of electronic and zero-point Energies -2659.315857 Eh
Sum of electronic and thermal Energies -2659.266473 Eh
Sum of electronic and thermal Enthalpies -2659.265529 Eh
Sum of electronic and thermal Free Energies -2659.402420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7584 -4.4795 -3.7311 14.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.6296 -269.4075 -290.1005 -8.3375 -4.3662 2.3543

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