GENERAL INFO

Title: /MDEA DES System R2 – Choline-to-Imidazolate PT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501166
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: -1223.42805399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.8520 7.3233 4.7275 23.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4162 -124.9342 -148.8192 -14.4766 4.5188 -5.6169

JOB |

Energies

Energy Value Units
SCF Done: -1223.42805399 Eh
Zero-point correction 0.482752 Eh
Thermal correction to Energy 0.514197 Eh
Thermal correction to Enthalpy 0.515141 Eh
Thermal correction to Gibbs Free Energy 0.417782 Eh
Sum of electronic and zero-point Energies -1222.945302 Eh
Sum of electronic and thermal Energies -1222.913857 Eh
Sum of electronic and thermal Enthalpies -1222.912913 Eh
Sum of electronic and thermal Free Energies -1223.010272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.8521 7.3233 4.7275 23.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4166 -124.9344 -148.8192 -14.4766 4.5189 -5.6169

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