GENERAL INFO

Title: TS1Cs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472142
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C20H15Cs8NO13
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE - Grimme-D3(BJ)
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1962.68319194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5245 -0.8386 -13.9479 13.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.5247 -311.4142 -301.0482 -17.1393 -35.0811 -13.9356

JOB |

Energies

Energy Value Units
SCF Done: -1962.68319194 Eh
Zero-point correction 0.336927 Eh
Thermal correction to Energy 0.388823 Eh
Thermal correction to Enthalpy 0.389767 Eh
Thermal correction to Gibbs Free Energy 0.229469 Eh
Sum of electronic and zero-point Energies -1962.346265 Eh
Sum of electronic and thermal Energies -1962.294369 Eh
Sum of electronic and thermal Enthalpies -1962.293425 Eh
Sum of electronic and thermal Free Energies -1962.453723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5245 -0.8386 -13.9478 13.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.5247 -311.4142 -301.0482 -17.1393 -35.0811 -13.9356

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