GENERAL INFO

Title: /MEA DES System TS3 Choline–CO₂ Transition
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501192
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: -953.761482215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.7712 2.9013 -4.7277 24.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7548 -126.1044 -116.4316 -20.7078 -8.7808 -11.4891

JOB |

Energies

Energy Value Units
SCF Done: -953.761482215 Eh
Zero-point correction 0.367601 Eh
Thermal correction to Energy 0.391632 Eh
Thermal correction to Enthalpy 0.392577 Eh
Thermal correction to Gibbs Free Energy 0.309099 Eh
Sum of electronic and zero-point Energies -953.393881 Eh
Sum of electronic and thermal Energies -953.369850 Eh
Sum of electronic and thermal Enthalpies -953.368906 Eh
Sum of electronic and thermal Free Energies -953.452383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.7712 2.9013 -4.7278 24.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7548 -126.1043 -116.4317 -20.7077 -8.7807 -11.4890

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