GENERAL INFO

Title: Protonation_ax_with_triphenylguanidine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193250
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: -1300.01428451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9493 0.8210 1.7554 6.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1727 -172.6174 -168.5431 13.0389 -4.2402 0.0111

JOB |

Energies

Energy Value Units
SCF Done: -1300.01428451 Eh
Zero-point correction 0.480412 Eh
Thermal correction to Energy 0.520909 Eh
Thermal correction to Enthalpy 0.522091 Eh
Thermal correction to Gibbs Free Energy 0.401414 Eh
Sum of electronic and zero-point Energies -1299.533872 Eh
Sum of electronic and thermal Energies -1299.493375 Eh
Sum of electronic and thermal Enthalpies -1299.492193 Eh
Sum of electronic and thermal Free Energies -1299.612870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9493 0.8210 1.7554 6.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1727 -172.6174 -168.5431 13.0389 -4.2402 0.0111

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