GENERAL INFO

Title: /DEA DES System DEA DES Cluster
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501150
Program: Gaussian 16 ES64L-G16RevC.02
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C12H28N4O3
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: -918.988346721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.8613 1.1105 4.9277 28.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7604 -129.4898 -107.9383 22.7094 -18.5562 8.0298

JOB |

Energies

Energy Value Units
SCF Done: -918.988346697 Eh
Zero-point correction 0.417161 Eh
Thermal correction to Energy 0.441449 Eh
Thermal correction to Enthalpy 0.442393 Eh
Thermal correction to Gibbs Free Energy 0.359797 Eh
Sum of electronic and zero-point Energies -918.571186 Eh
Sum of electronic and thermal Energies -918.546898 Eh
Sum of electronic and thermal Enthalpies -918.545954 Eh
Sum of electronic and thermal Free Energies -918.628550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.8613 1.1105 4.9277 28.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7604 -129.4899 -107.9383 22.7094 -18.5562 8.0298

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