GENERAL INFO

Title: /NLE OTf_
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: CF3O3S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -961.564276092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.6934 -10.7312 -54.0548 59.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4282 -81.4313 -665.0996 -50.0003 -256.8646 -121.1903

JOB |

Energies

Energy Value Units
SCF Done: -961.564276092 Eh
Zero-point correction 0.027138 Eh
Thermal correction to Energy 0.034315 Eh
Thermal correction to Enthalpy 0.035259 Eh
Thermal correction to Gibbs Free Energy -0.005364 Eh
Sum of electronic and zero-point Energies -961.537138 Eh
Sum of electronic and thermal Energies -961.529961 Eh
Sum of electronic and thermal Enthalpies -961.529017 Eh
Sum of electronic and thermal Free Energies -961.569640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.6934 -10.7312 -54.0548 59.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4282 -81.4313 -665.0996 -50.0003 -256.8646 -121.1903

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