GENERAL INFO

Title: 36-TS_c9N-c7N
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120687
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: -1649.38706561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1498 10.5685 0.7060 11.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5527 -153.5219 -195.7349 6.6744 -2.1882 9.0496

JOB |

Energies

Energy Value Units
SCF Done: -1649.38706561 Eh
Zero-point correction 0.384767 Eh
Thermal correction to Energy 0.434303 Eh
Thermal correction to Enthalpy 0.435579 Eh
Thermal correction to Gibbs Free Energy 0.285508 Eh
Sum of electronic and zero-point Energies -1649.002298 Eh
Sum of electronic and thermal Energies -1648.952763 Eh
Sum of electronic and thermal Enthalpies -1648.951486 Eh
Sum of electronic and thermal Free Energies -1649.101558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1498 10.5686 0.7060 11.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5528 -153.5219 -195.7349 6.6745 -2.1882 9.0496

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