GENERAL INFO

Title: /MEA DES System TS1 Imidazolate–CO₂ Transition
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501188
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: -953.759456828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8368 15.0890 0.9781 16.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5015 -111.8312 -111.5832 42.3197 2.0608 2.8359

JOB |

Energies

Energy Value Units
SCF Done: -953.759456828 Eh
Zero-point correction 0.368574 Eh
Thermal correction to Energy 0.392537 Eh
Thermal correction to Enthalpy 0.393481 Eh
Thermal correction to Gibbs Free Energy 0.311478 Eh
Sum of electronic and zero-point Energies -953.390883 Eh
Sum of electronic and thermal Energies -953.366920 Eh
Sum of electronic and thermal Enthalpies -953.365976 Eh
Sum of electronic and thermal Free Energies -953.447979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8368 15.0890 0.9781 16.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5015 -111.8312 -111.5832 42.3197 2.0608 2.8359

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