GENERAL INFO

Title: /DEA DES System TS4 – DEA–CO₂ Zwitterion Transition
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501159
Program: Gaussian 16 ES64L-G16RevC.02
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C13H28N4O5
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: -1107.63948270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-30.9801 -6.1616 -4.9789 31.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8126 -172.1779 -115.4787 -10.3813 -9.8202 -10.6943

JOB |

Energies

Energy Value Units
SCF Done: -1107.63948270 Eh
Zero-point correction 0.430519 Eh
Thermal correction to Energy 0.457608 Eh
Thermal correction to Enthalpy 0.458552 Eh
Thermal correction to Gibbs Free Energy 0.369854 Eh
Sum of electronic and zero-point Energies -1107.208964 Eh
Sum of electronic and thermal Energies -1107.181875 Eh
Sum of electronic and thermal Enthalpies -1107.180930 Eh
Sum of electronic and thermal Free Energies -1107.269628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-30.9801 -6.1616 -4.9789 31.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8126 -172.1779 -115.4788 -10.3811 -9.8202 -10.6943

Report data Creative Commons License
This HTML file Creative Commons License