GENERAL INFO

Title: /MEA DES System R2 Choline-to-Imidazolate PT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501189
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: -953.762021153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9342 13.8078 -7.9138 15.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3330 -98.3883 -112.2382 -40.8403 -6.4631 -3.1692

JOB |

Energies

Energy Value Units
SCF Done: -953.762021153 Eh
Zero-point correction 0.367735 Eh
Thermal correction to Energy 0.392465 Eh
Thermal correction to Enthalpy 0.393409 Eh
Thermal correction to Gibbs Free Energy 0.308455 Eh
Sum of electronic and zero-point Energies -953.394286 Eh
Sum of electronic and thermal Energies -953.369556 Eh
Sum of electronic and thermal Enthalpies -953.368612 Eh
Sum of electronic and thermal Free Energies -953.453566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9342 13.8078 -7.9138 15.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3331 -98.3884 -112.2382 -40.8404 -6.4632 -3.1693

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