GENERAL INFO

Title: /MDEA DES System TS8 – Protonated MDEA–Bicarbonate Transition
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501175
Program: Gaussian 16 ES64L-G16RevC.02
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C14H32N4O6
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: -1223.40404416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4455 -16.5869 8.0194 21.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7130 -188.6965 -150.4675 0.6126 3.1791 -11.5312

JOB |

Energies

Energy Value Units
SCF Done: -1223.40404416 Eh
Zero-point correction 0.482156 Eh
Thermal correction to Energy 0.512160 Eh
Thermal correction to Enthalpy 0.513105 Eh
Thermal correction to Gibbs Free Energy 0.418895 Eh
Sum of electronic and zero-point Energies -1222.921888 Eh
Sum of electronic and thermal Energies -1222.891884 Eh
Sum of electronic and thermal Enthalpies -1222.890940 Eh
Sum of electronic and thermal Free Energies -1222.985149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4455 -16.5869 8.0194 21.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7130 -188.6965 -150.4674 0.6127 3.1792 -11.5312

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