GENERAL INFO

Title: /IL System R1 Imidazolate–CO₂ Adduct
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501144
Program: Gaussian 16 ES64L-G16RevA.03
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C9H17N3O3
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: -743.327324750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.6959 -4.8570 -1.5758 26.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1454 -93.9659 -89.5902 -24.8113 23.2707 4.6857

JOB |

Energies

Energy Value Units
SCF Done: -743.327324774 Eh
Zero-point correction 0.271456 Eh
Thermal correction to Energy 0.287968 Eh
Thermal correction to Enthalpy 0.288912 Eh
Thermal correction to Gibbs Free Energy 0.222696 Eh
Sum of electronic and zero-point Energies -743.055868 Eh
Sum of electronic and thermal Energies -743.039357 Eh
Sum of electronic and thermal Enthalpies -743.038413 Eh
Sum of electronic and thermal Free Energies -743.104629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.6959 -4.8570 -1.5758 26.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1454 -93.9659 -89.5902 -24.8113 23.2707 4.6857

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