GENERAL INFO

Title: Concerted_eq_proton_transfer_with_tbd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C12H24N4O2
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: -840.648042027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8593 5.8512 1.3108 8.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9854 -117.6251 -107.2633 -1.5660 -4.5311 -1.6609

JOB |

Energies

Energy Value Units
SCF Done: -840.648042027 Eh
Zero-point correction 0.367583 Eh
Thermal correction to Energy 0.394018 Eh
Thermal correction to Enthalpy 0.395200 Eh
Thermal correction to Gibbs Free Energy 0.307129 Eh
Sum of electronic and zero-point Energies -840.280459 Eh
Sum of electronic and thermal Energies -840.254024 Eh
Sum of electronic and thermal Enthalpies -840.252842 Eh
Sum of electronic and thermal Free Energies -840.340913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8593 5.8512 1.3108 8.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9854 -117.6251 -107.2633 -1.5660 -4.5311 -1.6609

Report data Creative Commons License
This HTML file Creative Commons License