GENERAL INFO

Title: Protonation_with_triphenylguanidine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C22H26N4O
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: -1147.46157554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8244 -1.2770 2.7208 7.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0114 -154.8161 -156.6440 21.4445 -6.6838 -2.7852

JOB |

Energies

Energy Value Units
SCF Done: -1147.46157554 Eh
Zero-point correction 0.439155 Eh
Thermal correction to Energy 0.477052 Eh
Thermal correction to Enthalpy 0.478234 Eh
Thermal correction to Gibbs Free Energy 0.365367 Eh
Sum of electronic and zero-point Energies -1147.022421 Eh
Sum of electronic and thermal Energies -1146.984524 Eh
Sum of electronic and thermal Enthalpies -1146.983342 Eh
Sum of electronic and thermal Free Energies -1147.096209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8244 -1.2770 2.7208 7.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0114 -154.8161 -156.6440 21.4445 -6.6838 -2.7852

Report data Creative Commons License
This HTML file Creative Commons License