GENERAL INFO

Title: 23-TS_c1-c2N
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120672
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C25H19CsF3IN2O2Pd
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: -1680.75343139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4081 -1.5345 -2.3549 12.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1994 -201.5633 -256.2780 49.8964 -12.9585 -4.5063

JOB |

Energies

Energy Value Units
SCF Done: -1680.75343139 Eh
Zero-point correction 0.386032 Eh
Thermal correction to Energy 0.443020 Eh
Thermal correction to Enthalpy 0.444297 Eh
Thermal correction to Gibbs Free Energy 0.270497 Eh
Sum of electronic and zero-point Energies -1680.367399 Eh
Sum of electronic and thermal Energies -1680.310411 Eh
Sum of electronic and thermal Enthalpies -1680.309135 Eh
Sum of electronic and thermal Free Energies -1680.482935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4081 -1.5345 -2.3549 12.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1994 -201.5633 -256.2780 49.8964 -12.9585 -4.5063

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