GENERAL INFO

Title: ch3nh3-OTf-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35103
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6F3NO3S
Calculation type: Geometry optimization TS
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

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: -1058.11361675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9263 6.1110 -4.6864 12.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9263 -78.8076 -76.0331 19.5445 -10.6025 10.6196

JOB |

Energies

Energy Value Units
SCF Done: -1058.11361675 Eh
Zero-point correction 0.101544 Eh
Thermal correction to Energy 0.114258 Eh
Thermal correction to Enthalpy 0.115202 Eh
Thermal correction to Gibbs Free Energy 0.060822 Eh
Sum of electronic and zero-point Energies -1058.012073 Eh
Sum of electronic and thermal Energies -1057.999359 Eh
Sum of electronic and thermal Enthalpies -1057.998415 Eh
Sum of electronic and thermal Free Energies -1058.052795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9263 6.1110 -4.6864 12.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9263 -78.8076 -76.0331 19.5445 -10.6024 10.6196

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