GENERAL INFO

Title: 37-TS_c2N-c9N
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120689
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: -1649.40823704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4825 -6.1875 0.2805 8.9659

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7829 -157.8902 -197.4395 27.8720 0.9773 -2.2509

JOB |

Energies

Energy Value Units
SCF Done: -1649.40823704 Eh
Zero-point correction 0.382419 Eh
Thermal correction to Energy 0.431779 Eh
Thermal correction to Enthalpy 0.433055 Eh
Thermal correction to Gibbs Free Energy 0.283088 Eh
Sum of electronic and zero-point Energies -1649.025818 Eh
Sum of electronic and thermal Energies -1648.976458 Eh
Sum of electronic and thermal Enthalpies -1648.975182 Eh
Sum of electronic and thermal Free Energies -1649.125149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4825 -6.1876 0.2805 8.9659

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7829 -157.8902 -197.4395 27.8721 0.9773 -2.2509

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