GENERAL INFO

Title: /DEA DES System TS2 – Choline-to-Imidazolate PT Transition
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501155
Program: Gaussian 16 ES64L-G16RevC.02
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C13H28N4O5
Calculation type: Geometry optimization TS
Method(s):
Temperature 298.150 K
Pressure 1.00000 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
Atomic radii SMD-Coulomb.
Solvent Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

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Energies

Energy Value Units
SCF Done: -1107.63688194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-24.8248 1.3979 -1.3948 24.9032

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5737 -142.4825 -133.5013 33.1427 0.8328 7.5348

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Energies

Energy Value Units
SCF Done: -1107.63688194 Eh
Zero-point correction 0.425156 Eh
Thermal correction to Energy 0.453352 Eh
Thermal correction to Enthalpy 0.454296 Eh
Thermal correction to Gibbs Free Energy 0.361985 Eh
Sum of electronic and zero-point Energies -1107.211726 Eh
Sum of electronic and thermal Energies -1107.183530 Eh
Sum of electronic and thermal Enthalpies -1107.182586 Eh
Sum of electronic and thermal Free Energies -1107.274897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-24.8247 1.3978 -1.3949 24.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5735 -142.4825 -133.5014 33.1426 0.8329 7.5348

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