GENERAL INFO

Title: /DEA DES System Pre-solvated Cluster
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501151
Program: Gaussian 16 ES64L-G16RevC.02
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C13H28N4O5
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: -1107.64312479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.5894 -1.1752 -1.5162 27.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7902 -145.8572 -125.1523 -41.9020 11.9550 -7.8834

JOB |

Energies

Energy Value Units
SCF Done: -1107.64312479 Eh
Zero-point correction 0.429437 Eh
Thermal correction to Energy 0.458263 Eh
Thermal correction to Enthalpy 0.459207 Eh
Thermal correction to Gibbs Free Energy 0.364065 Eh
Sum of electronic and zero-point Energies -1107.213688 Eh
Sum of electronic and thermal Energies -1107.184862 Eh
Sum of electronic and thermal Enthalpies -1107.183918 Eh
Sum of electronic and thermal Free Energies -1107.279060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.5895 -1.1751 -1.5162 27.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7902 -145.8572 -125.1523 -41.9021 11.9550 -7.8833

Report data Creative Commons License
This HTML file Creative Commons License