GENERAL INFO

Title: TS-D_-E_
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C19H15N5O2Pd
Calculation type: Geometry optimization TS
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -1283.20390852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2863 0.5813 -2.0317 3.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0509 -120.8236 -161.2199 -2.5729 11.4664 1.4257

JOB |

Energies

Energy Value Units
SCF Done: -1283.20390852 Eh
Zero-point correction 0.312699 Eh
Thermal correction to Energy 0.334476 Eh
Thermal correction to Enthalpy 0.335420 Eh
Thermal correction to Gibbs Free Energy 0.261632 Eh
Sum of electronic and zero-point Energies -1282.891209 Eh
Sum of electronic and thermal Energies -1282.869433 Eh
Sum of electronic and thermal Enthalpies -1282.868489 Eh
Sum of electronic and thermal Free Energies -1282.942277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2863 0.5813 -2.0317 3.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0509 -120.8236 -161.2199 -2.5729 11.4664 1.4257

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