GENERAL INFO

Title: /Water/EG_LG_water oTf_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32766
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
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

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -961.824675959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6265 -0.0056 0.0039 5.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9193 -61.3195 -61.3183 -0.0000 -0.0031 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -961.824675959 Eh
Zero-point correction 0.026121 Eh
Thermal correction to Energy 0.033391 Eh
Thermal correction to Enthalpy 0.034336 Eh
Thermal correction to Gibbs Free Energy -0.006449 Eh
Sum of electronic and zero-point Energies -961.798555 Eh
Sum of electronic and thermal Energies -961.791285 Eh
Sum of electronic and thermal Enthalpies -961.790340 Eh
Sum of electronic and thermal Free Energies -961.831125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6265 -0.0056 0.0039 5.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9193 -61.3195 -61.3183 -0.0000 -0.0031 -0.0001

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