GENERAL INFO

Title: /IL System IL cluster
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501142
Program: Gaussian 16 ES64L-G16RevA.03
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C8H17N3O
Calculation type: Geometry optimization Minimum
Method(s):
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: -554.659011810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.5968 1.5740 -2.1231 27.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2052 -68.5443 -74.5685 -5.3431 -5.3240 -0.1923

JOB |

Energies

Energy Value Units
SCF Done: -554.659011810 Eh
Zero-point correction 0.256197 Eh
Thermal correction to Energy 0.270093 Eh
Thermal correction to Enthalpy 0.271037 Eh
Thermal correction to Gibbs Free Energy 0.211875 Eh
Sum of electronic and zero-point Energies -554.402815 Eh
Sum of electronic and thermal Energies -554.388919 Eh
Sum of electronic and thermal Enthalpies -554.387975 Eh
Sum of electronic and thermal Free Energies -554.447137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.5968 1.5740 -2.1231 27.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2049 -68.5443 -74.5685 -5.3431 -5.3240 -0.1923

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