GENERAL INFO

Title: /DEA DES System R5 – DEA Carbamate Product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501160
Program: Gaussian 16 ES64L-G16RevC.02
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: -1107.66391619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.9567 0.4019 -3.1657 34.1063

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3737 -142.1437 -132.0959 -14.6812 7.3557 -5.9834

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Energies

Energy Value Units
SCF Done: -1107.66391619 Eh
Zero-point correction 0.434048 Eh
Thermal correction to Energy 0.459897 Eh
Thermal correction to Enthalpy 0.460841 Eh
Thermal correction to Gibbs Free Energy 0.376767 Eh
Sum of electronic and zero-point Energies -1107.229868 Eh
Sum of electronic and thermal Energies -1107.204020 Eh
Sum of electronic and thermal Enthalpies -1107.203075 Eh
Sum of electronic and thermal Free Energies -1107.287149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.9567 0.4020 -3.1657 34.1063

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3738 -142.1436 -132.0960 -14.6812 7.3556 -5.9834

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