GENERAL INFO

Title: /MEA DES System TS4 MEA–CO₂ Zwitterion Transition
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501194
Program: Gaussian 16 ES64L-G16RevC.02
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C11H24N4O4
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: -953.759194184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9840 -9.2922 0.2694 16.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4949 -133.3142 -122.4300 21.4063 -23.5446 3.6071

JOB |

Energies

Energy Value Units
SCF Done: -953.759194184 Eh
Zero-point correction 0.369151 Eh
Thermal correction to Energy 0.392751 Eh
Thermal correction to Enthalpy 0.393695 Eh
Thermal correction to Gibbs Free Energy 0.312004 Eh
Sum of electronic and zero-point Energies -953.390043 Eh
Sum of electronic and thermal Energies -953.366443 Eh
Sum of electronic and thermal Enthalpies -953.365499 Eh
Sum of electronic and thermal Free Energies -953.447190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9840 -9.2922 0.2694 16.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4950 -133.3142 -122.4300 21.4062 -23.5446 3.6071

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