GENERAL INFO

Title: /MEA DES System R4 MEA–CO₂ Zwitterion
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501193
Program: Gaussian 16 ES64L-G16RevC.02
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C11H24N4O4
Calculation type: Geometry optimization Minimum
Method(s): m06l
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: -953.764574172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3047 10.0973 -4.2034 19.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7998 -134.1431 -127.8881 9.9743 34.5045 -2.5589

JOB |

Energies

Energy Value Units
SCF Done: -953.764574172 Eh
Zero-point correction 0.370942 Eh
Thermal correction to Energy 0.394487 Eh
Thermal correction to Enthalpy 0.395431 Eh
Thermal correction to Gibbs Free Energy 0.313155 Eh
Sum of electronic and zero-point Energies -953.393632 Eh
Sum of electronic and thermal Energies -953.370087 Eh
Sum of electronic and thermal Enthalpies -953.369143 Eh
Sum of electronic and thermal Free Energies -953.451419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3047 10.0974 -4.2034 19.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7998 -134.1431 -127.8881 9.9743 34.5045 -2.5588

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