GENERAL INFO

Title: Protonation_eq_with_triphenylguanidine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193251
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C24H28N4O2
Calculation type: Geometry optimization TS
Method(s): RM06
Temperature 373.150 K
Pressure 30.00000 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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1300.01180888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5797 0.2527 -2.1283 5.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1152 -177.1193 -168.4213 -14.3094 -4.5251 0.3480

JOB |

Energies

Energy Value Units
SCF Done: -1300.01180888 Eh
Zero-point correction 0.481443 Eh
Thermal correction to Energy 0.521714 Eh
Thermal correction to Enthalpy 0.522896 Eh
Thermal correction to Gibbs Free Energy 0.403706 Eh
Sum of electronic and zero-point Energies -1299.530366 Eh
Sum of electronic and thermal Energies -1299.490095 Eh
Sum of electronic and thermal Enthalpies -1299.488913 Eh
Sum of electronic and thermal Free Energies -1299.608102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5797 0.2527 -2.1283 5.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1152 -177.1193 -168.4213 -14.3094 -4.5251 0.3480

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