GENERAL INFO

Title: 11-TS_c1-c2A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120660
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C25H18Cs2F3IN2O2Pd
Calculation type: Geometry optimization Minimum
Method(s): AsymmetricI
Temperature 403.150 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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Mesitylene
Eps= 2.265000
Eps(inf)= 2.248200

JOB |

Energies

Energy Value Units
SCF Done: -1700.05655318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.7604 -6.5015 4.7642 21.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.9160 -258.8889 -220.7648 36.6516 -7.3357 3.7845

JOB |

Energies

Energy Value Units
SCF Done: -1700.05655318 Eh
Zero-point correction 0.374129 Eh
Thermal correction to Energy 0.434425 Eh
Thermal correction to Enthalpy 0.435702 Eh
Thermal correction to Gibbs Free Energy 0.254149 Eh
Sum of electronic and zero-point Energies -1699.682425 Eh
Sum of electronic and thermal Energies -1699.622128 Eh
Sum of electronic and thermal Enthalpies -1699.620851 Eh
Sum of electronic and thermal Free Energies -1699.802404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.7604 -6.5015 4.7642 21.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.9160 -258.8889 -220.7648 36.6516 -7.3357 3.7845

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