GENERAL INFO

Title: 05-TS_LS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120654
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C25H18Cs2F3IN2O2Pd
Calculation type: Geometry optimization TS
Method(s):
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: -1700.04853993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3888 -8.7520 -8.4542 13.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.0090 -236.6607 -251.3379 57.7508 1.0643 -15.5235

JOB |

Energies

Energy Value Units
SCF Done: -1700.04853993 Eh
Zero-point correction 0.373889 Eh
Thermal correction to Energy 0.433406 Eh
Thermal correction to Enthalpy 0.434683 Eh
Thermal correction to Gibbs Free Energy 0.253527 Eh
Sum of electronic and zero-point Energies -1699.674651 Eh
Sum of electronic and thermal Energies -1699.615134 Eh
Sum of electronic and thermal Enthalpies -1699.613857 Eh
Sum of electronic and thermal Free Energies -1699.795013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3888 -8.7520 -8.4542 13.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.0090 -236.6606 -251.3379 57.7508 1.0644 -15.5235

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