GENERAL INFO

Title: TS-3B_bis-3B_
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C19H15N5O2Pd
Calculation type: Geometry optimization TS
Method(s): UM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -1283.15224389 Eh

Spin

S^2

S**2 before annihilation = 2.0258

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2199 0.0558 -0.5944 2.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8523 -120.6241 -158.2330 2.0275 9.5717 -0.2463

JOB |

Energies

Energy Value Units
SCF Done: -1283.15224389 Eh
Zero-point correction 0.307867 Eh
Thermal correction to Energy 0.330911 Eh
Thermal correction to Enthalpy 0.331855 Eh
Thermal correction to Gibbs Free Energy 0.253860 Eh
Sum of electronic and zero-point Energies -1282.844377 Eh
Sum of electronic and thermal Energies -1282.821333 Eh
Sum of electronic and thermal Enthalpies -1282.820389 Eh
Sum of electronic and thermal Free Energies -1282.898384 Eh

Spin

S^2

S**2 before annihilation = 2.0258

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2199 0.0558 -0.5944 2.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8523 -120.6241 -158.2330 2.0275 9.5717 -0.2463

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