GENERAL INFO

Title: /DEA DES System TS3 – Choline–CO₂ Transition
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501157
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

JOB |

Energies

Energy Value Units
SCF Done: -1107.64216056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.6165 -1.1573 1.1325 20.6799

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0007 -145.2686 -134.5682 2.0755 25.4166 -6.4912

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Energies

Energy Value Units
SCF Done: -1107.64216056 Eh
Zero-point correction 0.429824 Eh
Thermal correction to Energy 0.456868 Eh
Thermal correction to Enthalpy 0.457813 Eh
Thermal correction to Gibbs Free Energy 0.369099 Eh
Sum of electronic and zero-point Energies -1107.212337 Eh
Sum of electronic and thermal Energies -1107.185292 Eh
Sum of electronic and thermal Enthalpies -1107.184348 Eh
Sum of electronic and thermal Free Energies -1107.273062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.6165 -1.1573 1.1325 20.6800

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0008 -145.2686 -134.5682 2.0755 25.4166 -6.4912

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