GENERAL INFO

Title: /DEA DES System R4 – DEA–CO₂ Zwitterion
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501158
Program: Gaussian 16 ES64L-G16RevA.03
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C13H28N4O5
Calculation type: Geometry optimization Minimum
Method(s): m06l
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: -1107.64395680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6454 -9.7989 3.8609 10.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4159 -149.7387 -136.3518 -79.7144 -18.1512 4.3022

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Energies

Energy Value Units
SCF Done: -1107.64395680 Eh
Zero-point correction 0.432489 Eh
Thermal correction to Energy 0.459097 Eh
Thermal correction to Enthalpy 0.460041 Eh
Thermal correction to Gibbs Free Energy 0.372958 Eh
Sum of electronic and zero-point Energies -1107.211468 Eh
Sum of electronic and thermal Energies -1107.184860 Eh
Sum of electronic and thermal Enthalpies -1107.183916 Eh
Sum of electronic and thermal Free Energies -1107.270999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6454 -9.7989 3.8609 10.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4158 -149.7387 -136.3518 -79.7144 -18.1511 4.3022

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