GENERAL INFO

Title: /DEA DES System R1 Imidazolate–CO₂ Adduct
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501152
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

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Energies

Energy Value Units
SCF Done: -1107.65669492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.5053 4.3009 -1.9491 27.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4649 -143.9985 -140.5697 -43.6556 0.8601 0.0242

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Energies

Energy Value Units
SCF Done: -1107.65669492 Eh
Zero-point correction 0.432675 Eh
Thermal correction to Energy 0.459504 Eh
Thermal correction to Enthalpy 0.460448 Eh
Thermal correction to Gibbs Free Energy 0.373923 Eh
Sum of electronic and zero-point Energies -1107.224019 Eh
Sum of electronic and thermal Energies -1107.197191 Eh
Sum of electronic and thermal Enthalpies -1107.196247 Eh
Sum of electronic and thermal Free Energies -1107.282772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.5053 4.3009 -1.9491 27.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4649 -143.9985 -140.5697 -43.6556 0.8601 0.0242

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