GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Water_SN2/Carbonate Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7935
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 31 H 36 Al 1 N 1 O 7
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -2026.90649040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6239 -4.2335 -10.4242 12.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0341 -312.4882 -273.0479 -60.1747 -26.4101 -138.1486

JOB |

Energies

Energy Value Units
SCF Done: -2026.90649040 Eh
Zero-point correction 0.626722 Eh
Thermal correction to Energy 0.664890 Eh
Thermal correction to Enthalpy 0.665834 Eh
Thermal correction to Gibbs Free Energy 0.558484 Eh
Sum of electronic and zero-point Energies -2026.279768 Eh
Sum of electronic and thermal Energies -2026.241601 Eh
Sum of electronic and thermal Enthalpies -2026.240657 Eh
Sum of electronic and thermal Free Energies -2026.348007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6239 -4.2335 -10.4242 12.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0341 -312.4883 -273.0479 -60.1746 -26.4100 -138.1485

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