GENERAL INFO

Title: ortho-TS2-benzontrile
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322289
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C18H16N2O4Pd
Calculation type: Geometry optimization TS
Method(s): RM06L
Temperature 298.150 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
Atomic radii SMD-Coulomb.
Solvent 2-Methyl-1-Propanol
Eps= 16.777000
Eps(inf)= 1.947420

JOB |

Energies

Energy Value Units
SCF Done: -1233.04363861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4331 -5.6454 -5.2982 11.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8153 -189.0287 -163.1473 19.6278 -0.6661 2.8023

JOB |

Energies

Energy Value Units
SCF Done: -1233.04363861 Eh
Zero-point correction 0.301331 Eh
Thermal correction to Energy 0.325454 Eh
Thermal correction to Enthalpy 0.326398 Eh
Thermal correction to Gibbs Free Energy 0.244205 Eh
Sum of electronic and zero-point Energies -1232.742308 Eh
Sum of electronic and thermal Energies -1232.718185 Eh
Sum of electronic and thermal Enthalpies -1232.717241 Eh
Sum of electronic and thermal Free Energies -1232.799434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4331 -5.6454 -5.2982 11.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8153 -189.0287 -163.1473 19.6277 -0.6661 2.8023

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