GENERAL INFO

Title: /MEA DES System MEA DES Cluster
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501185
Program: Gaussian 16 ES64L-G16RevC.02
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C10H24N4O2
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: -765.109632627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3230 -11.1773 0.8687 17.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7241 -122.1969 -91.9687 24.0929 -4.1120 -0.6341

JOB |

Energies

Energy Value Units
SCF Done: -765.109632627 Eh
Zero-point correction 0.355562 Eh
Thermal correction to Energy 0.376681 Eh
Thermal correction to Enthalpy 0.377625 Eh
Thermal correction to Gibbs Free Energy 0.300465 Eh
Sum of electronic and zero-point Energies -764.754071 Eh
Sum of electronic and thermal Energies -764.732952 Eh
Sum of electronic and thermal Enthalpies -764.732007 Eh
Sum of electronic and thermal Free Energies -764.809167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3230 -11.1773 0.8687 17.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7241 -122.1970 -91.9688 24.0929 -4.1120 -0.6341

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