GENERAL INFO

Title: /MDEA DES System R8 – Protonated MDEA–Bicarbonate Product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501174
Program: Gaussian 16 ES64L-G16RevA.03
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C14H32N4O6
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: -1223.44309668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3296 -3.5658 -10.7332 16.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9505 -125.7948 -181.0780 30.4785 -12.4250 5.8944

JOB |

Energies

Energy Value Units
SCF Done: -1223.44309669 Eh
Zero-point correction 0.487813 Eh
Thermal correction to Energy 0.517721 Eh
Thermal correction to Enthalpy 0.518665 Eh
Thermal correction to Gibbs Free Energy 0.424272 Eh
Sum of electronic and zero-point Energies -1222.955284 Eh
Sum of electronic and thermal Energies -1222.925375 Eh
Sum of electronic and thermal Enthalpies -1222.924431 Eh
Sum of electronic and thermal Free Energies -1223.018825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3296 -3.5658 -10.7332 16.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9505 -125.7948 -181.0780 30.4786 -12.4250 5.8944

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