GENERAL INFO

Title: TSHOTf-enolOTF-MeCN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315241
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C21H17F3N2O6PdS
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -2196.37736017 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
31.4482 3.2434 6.6383 32.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.8278 -171.2236 -221.0060 -13.1650 -10.7766 -1.9312

JOB |

Energies

Energy Value Units
SCF Done: -2196.37736017 Eh
Zero-point correction 0.359174 Eh
Thermal correction to Energy 0.389365 Eh
Thermal correction to Enthalpy 0.390309 Eh
Thermal correction to Gibbs Free Energy 0.292984 Eh
Sum of electronic and zero-point Energies -2196.018186 Eh
Sum of electronic and thermal Energies -2195.987996 Eh
Sum of electronic and thermal Enthalpies -2195.987051 Eh
Sum of electronic and thermal Free Energies -2196.084376 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
31.4482 3.2435 6.6383 32.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.8279 -171.2237 -221.0060 -13.1650 -10.7766 -1.9312

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