GENERAL INFO

Title: /MEA DES System Pre-solvated cluster
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501186
Program: Gaussian 16 ES64L-G16RevC.02
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C11H24N4O4
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: -953.765561001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.0416 8.0065 -1.9253 18.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1212 -135.4547 -113.4479 14.7894 -1.3969 8.5486

JOB |

Energies

Energy Value Units
SCF Done: -953.765561001 Eh
Zero-point correction 0.368404 Eh
Thermal correction to Energy 0.393622 Eh
Thermal correction to Enthalpy 0.394566 Eh
Thermal correction to Gibbs Free Energy 0.307850 Eh
Sum of electronic and zero-point Energies -953.397157 Eh
Sum of electronic and thermal Energies -953.371939 Eh
Sum of electronic and thermal Enthalpies -953.370995 Eh
Sum of electronic and thermal Free Energies -953.457711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.0416 8.0064 -1.9253 18.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1212 -135.4547 -113.4479 14.7894 -1.3969 8.5486

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