GENERAL INFO

Title: /MDEA DES System R7 – MDEA Carbonate Product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501172
Program: Gaussian 16 ES64L-G16RevC.02
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: -1223.43550319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
39.7315 -1.9140 0.2100 39.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2380 -151.1291 -146.2306 -15.0729 -27.6420 -20.3391

JOB |

Energies

Energy Value Units
SCF Done: -1223.43550319 Eh
Zero-point correction 0.485652 Eh
Thermal correction to Energy 0.516606 Eh
Thermal correction to Enthalpy 0.517550 Eh
Thermal correction to Gibbs Free Energy 0.419896 Eh
Sum of electronic and zero-point Energies -1222.949851 Eh
Sum of electronic and thermal Energies -1222.918898 Eh
Sum of electronic and thermal Enthalpies -1222.917953 Eh
Sum of electronic and thermal Free Energies -1223.015608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
39.7315 -1.9140 0.2100 39.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2381 -151.1286 -146.2306 -15.0729 -27.6420 -20.3391

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