GENERAL INFO

Title: /MDEA DES System TS2 Choline-to-Imidazolate PT Transition
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501167
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: -1223.41797729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-24.8987 9.2741 1.4763 26.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4805 -127.6229 -146.6125 -10.4250 1.6533 -8.2948

JOB |

Energies

Energy Value Units
SCF Done: -1223.41797729 Eh
Zero-point correction 0.477557 Eh
Thermal correction to Energy 0.509424 Eh
Thermal correction to Enthalpy 0.510369 Eh
Thermal correction to Gibbs Free Energy 0.411996 Eh
Sum of electronic and zero-point Energies -1222.940420 Eh
Sum of electronic and thermal Energies -1222.908553 Eh
Sum of electronic and thermal Enthalpies -1222.907609 Eh
Sum of electronic and thermal Free Energies -1223.005982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-24.8987 9.2741 1.4763 26.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4804 -127.6228 -146.6126 -10.4249 1.6533 -8.2948

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