GENERAL INFO

Title: /MEA DES System TS2 – Choline-to-Imidazolate PT Transition
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501190
Program: Gaussian 16 ES64L-G16RevC.02
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C11H24N4O4
Calculation type: Geometry optimization TS
Method(s):
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: -953.758997039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9538 12.6164 -6.5309 17.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1565 -88.0147 -119.0341 -11.9087 -5.1234 4.8813

JOB |

Energies

Energy Value Units
SCF Done: -953.758997039 Eh
Zero-point correction 0.364227 Eh
Thermal correction to Energy 0.388485 Eh
Thermal correction to Enthalpy 0.389429 Eh
Thermal correction to Gibbs Free Energy 0.306241 Eh
Sum of electronic and zero-point Energies -953.394770 Eh
Sum of electronic and thermal Energies -953.370512 Eh
Sum of electronic and thermal Enthalpies -953.369568 Eh
Sum of electronic and thermal Free Energies -953.452756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9538 12.6164 -6.5309 17.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1566 -88.0147 -119.0341 -11.9088 -5.1234 4.8813

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