GENERAL INFO

Title: /MDEA DES System Pre-solvated Cluster
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501163
Program: Gaussian 16 ES64L-G16RevC.02
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C14H32N4O6
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: -1223.42520402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.6185 21.1185 -2.4522 31.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6637 -123.0963 -149.7990 -16.9750 -4.4835 9.6145

JOB |

Energies

Energy Value Units
SCF Done: -1223.42520400 Eh
Zero-point correction 0.483045 Eh
Thermal correction to Energy 0.515119 Eh
Thermal correction to Enthalpy 0.516063 Eh
Thermal correction to Gibbs Free Energy 0.415594 Eh
Sum of electronic and zero-point Energies -1222.942159 Eh
Sum of electronic and thermal Energies -1222.910085 Eh
Sum of electronic and thermal Enthalpies -1222.909141 Eh
Sum of electronic and thermal Free Energies -1223.009610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.6185 21.1186 -2.4522 31.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6637 -123.0963 -149.7990 -16.9750 -4.4835 9.6145

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