GENERAL INFO

Title: /Water/ch3-EG_LG_water ch3oTf_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32747
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3F3O3S
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: 0 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: -1001.54138170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1327 -5.0534 0.0663 5.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0225 -59.3222 -63.2480 -5.9282 -0.5003 0.8894

JOB |

Energies

Energy Value Units
SCF Done: -1001.54138170 Eh
Zero-point correction 0.065982 Eh
Thermal correction to Energy 0.075497 Eh
Thermal correction to Enthalpy 0.076442 Eh
Thermal correction to Gibbs Free Energy 0.030196 Eh
Sum of electronic and zero-point Energies -1001.475399 Eh
Sum of electronic and thermal Energies -1001.465884 Eh
Sum of electronic and thermal Enthalpies -1001.464940 Eh
Sum of electronic and thermal Free Energies -1001.511186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1327 -5.0534 0.0663 5.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0225 -59.3222 -63.2480 -5.9282 -0.5003 0.8894

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