GENERAL INFO

Title: Concerted_proton_transfer_with_tbd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193268
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C10H22N4O
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

Frozen section

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: -688.096622177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3222 6.6773 1.8077 8.7281

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0792 -97.0924 -94.8276 -15.3835 -4.1453 -3.6273

JOB |

Energies

Energy Value Units
SCF Done: -688.096622177 Eh
Zero-point correction 0.325697 Eh
Thermal correction to Energy 0.349452 Eh
Thermal correction to Enthalpy 0.350634 Eh
Thermal correction to Gibbs Free Energy 0.271178 Eh
Sum of electronic and zero-point Energies -687.770925 Eh
Sum of electronic and thermal Energies -687.747170 Eh
Sum of electronic and thermal Enthalpies -687.745988 Eh
Sum of electronic and thermal Free Energies -687.825444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3222 6.6773 1.8077 8.7281

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0792 -97.0924 -94.8276 -15.3835 -4.1453 -3.6273

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