GENERAL INFO

Title: /MDEA DES System MDEA DES Cluster
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501162
Program: Gaussian 16 ES64L-G16RevC.02
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C13H32N4O4
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: -1034.76935491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.7074 20.2712 -1.3258 29.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2871 -98.2276 -134.4405 -23.1141 10.1718 -0.2289

JOB |

Energies

Energy Value Units
SCF Done: -1034.76935491 Eh
Zero-point correction 0.470571 Eh
Thermal correction to Energy 0.498531 Eh
Thermal correction to Enthalpy 0.499475 Eh
Thermal correction to Gibbs Free Energy 0.410478 Eh
Sum of electronic and zero-point Energies -1034.298784 Eh
Sum of electronic and thermal Energies -1034.270824 Eh
Sum of electronic and thermal Enthalpies -1034.269880 Eh
Sum of electronic and thermal Free Energies -1034.358877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.7074 20.2712 -1.3258 29.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2871 -98.2276 -134.4405 -23.1141 10.1718 -0.2289

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