GENERAL INFO

Title: /IL System TS3 Choline–CO₂ Transition
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501149
Program: Gaussian 16 ES64L-G16RevA.03
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C9H17N3O3
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: -743.310870886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.7015 -5.3847 0.8601 21.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1073 -87.3400 -93.1565 -2.6379 -0.2879 -0.1688

JOB |

Energies

Energy Value Units
SCF Done: -743.310870886 Eh
Zero-point correction 0.268530 Eh
Thermal correction to Energy 0.285141 Eh
Thermal correction to Enthalpy 0.286086 Eh
Thermal correction to Gibbs Free Energy 0.221078 Eh
Sum of electronic and zero-point Energies -743.042341 Eh
Sum of electronic and thermal Energies -743.025729 Eh
Sum of electronic and thermal Enthalpies -743.024785 Eh
Sum of electronic and thermal Free Energies -743.089793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.7015 -5.3847 0.8601 21.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1072 -87.3400 -93.1565 -2.6379 -0.2879 -0.1687

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