GENERAL INFO

Title: 26-TS_c2N-c3N
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120675
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C25H19F3N2O2Pd
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: -1649.41674409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7945 4.4228 -1.5542 4.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1970 -171.8848 -190.3491 -37.3678 1.1500 -0.8642

JOB |

Energies

Energy Value Units
SCF Done: -1649.41674409 Eh
Zero-point correction 0.385581 Eh
Thermal correction to Energy 0.435505 Eh
Thermal correction to Enthalpy 0.436782 Eh
Thermal correction to Gibbs Free Energy 0.287648 Eh
Sum of electronic and zero-point Energies -1649.031163 Eh
Sum of electronic and thermal Energies -1648.981239 Eh
Sum of electronic and thermal Enthalpies -1648.979962 Eh
Sum of electronic and thermal Free Energies -1649.129096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7945 4.4228 -1.5542 4.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1971 -171.8848 -190.3490 -37.3677 1.1500 -0.8642

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