GENERAL INFO

Title: /MDEA DES System TS3 Choline–CO₂ Transition
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501169
Program: Gaussian 16 ES64L-G16RevC.02
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C14H32N4O6
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: -1223.42535183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.5164 -4.1432 -0.8643 23.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7495 -129.9735 -152.6140 18.9242 -2.6543 -10.9062

JOB |

Energies

Energy Value Units
SCF Done: -1223.42535183 Eh
Zero-point correction 0.483169 Eh
Thermal correction to Energy 0.513756 Eh
Thermal correction to Enthalpy 0.514700 Eh
Thermal correction to Gibbs Free Energy 0.419308 Eh
Sum of electronic and zero-point Energies -1222.942183 Eh
Sum of electronic and thermal Energies -1222.911596 Eh
Sum of electronic and thermal Enthalpies -1222.910652 Eh
Sum of electronic and thermal Free Energies -1223.006044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.5164 -4.1432 -0.8643 23.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7495 -129.9734 -152.6140 18.9242 -2.6543 -10.9062

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