GENERAL INFO

Title: /MDEA DES System R1 – Imidazolate–CO₂ Adduct
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501164
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: -1223.43406375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
34.1609 14.9262 0.1389 37.2798

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.5999 -105.3443 -153.3426 12.3671 23.4979 -3.6115

JOB |

Energies

Energy Value Units
SCF Done: -1223.43406375 Eh
Zero-point correction 0.484981 Eh
Thermal correction to Energy 0.516103 Eh
Thermal correction to Enthalpy 0.517047 Eh
Thermal correction to Gibbs Free Energy 0.419242 Eh
Sum of electronic and zero-point Energies -1222.949082 Eh
Sum of electronic and thermal Energies -1222.917961 Eh
Sum of electronic and thermal Enthalpies -1222.917016 Eh
Sum of electronic and thermal Free Energies -1223.014822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
34.1609 14.9262 0.1389 37.2798

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.5999 -105.3443 -153.3427 12.3671 23.4980 -3.6115

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