GENERAL INFO

Title: /MDEA DES System TS7 – MDEA Carbonate Transition
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501173
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: -1223.41174314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
31.3110 -9.1221 -2.8651 32.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6224 -156.3438 -142.3820 2.7767 -13.8161 -12.1464

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Energies

Energy Value Units
SCF Done: -1223.41174314 Eh
Zero-point correction 0.481700 Eh
Thermal correction to Energy 0.512847 Eh
Thermal correction to Enthalpy 0.513791 Eh
Thermal correction to Gibbs Free Energy 0.416332 Eh
Sum of electronic and zero-point Energies -1222.930043 Eh
Sum of electronic and thermal Energies -1222.898896 Eh
Sum of electronic and thermal Enthalpies -1222.897952 Eh
Sum of electronic and thermal Free Energies -1222.995411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
31.3110 -9.1221 -2.8651 32.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6221 -156.3438 -142.3821 2.7766 -13.8162 -12.1464

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