GENERAL INFO

Title: /MEA DES System R3 Choline–CO₂ Adduct
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501191
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: -953.782442961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.8340 -2.4433 -9.1745 25.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3442 -122.6927 -132.7828 -31.1619 18.8232 15.3631

JOB |

Energies

Energy Value Units
SCF Done: -953.782442945 Eh
Zero-point correction 0.370793 Eh
Thermal correction to Energy 0.394610 Eh
Thermal correction to Enthalpy 0.395554 Eh
Thermal correction to Gibbs Free Energy 0.312450 Eh
Sum of electronic and zero-point Energies -953.411650 Eh
Sum of electronic and thermal Energies -953.387833 Eh
Sum of electronic and thermal Enthalpies -953.386888 Eh
Sum of electronic and thermal Free Energies -953.469993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.8340 -2.4432 -9.1745 25.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3442 -122.6925 -132.7828 -31.1617 18.8230 15.3629

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