GENERAL INFO

Title: TBD_assisted_protonation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C20H26N4O
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: -1071.29395641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8831 -2.9332 -1.0896 12.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9181 -155.2330 -147.6852 -6.0673 -2.4045 -1.2887

JOB |

Energies

Energy Value Units
SCF Done: -1071.29395641 Eh
Zero-point correction 0.427589 Eh
Thermal correction to Energy 0.463312 Eh
Thermal correction to Enthalpy 0.464493 Eh
Thermal correction to Gibbs Free Energy 0.356339 Eh
Sum of electronic and zero-point Energies -1070.866368 Eh
Sum of electronic and thermal Energies -1070.830645 Eh
Sum of electronic and thermal Enthalpies -1070.829463 Eh
Sum of electronic and thermal Free Energies -1070.937617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8831 -2.9332 -1.0896 12.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9181 -155.2330 -147.6852 -6.0673 -2.4045 -1.2887

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