GENERAL INFO

Title: /Mechanisms/Side_Intermediates/Ens_Chelate_CO2/CO2_Bonded_Frozen CO2_Bonded_Frozen
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8025
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): wb97xd nosymm - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

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: -2026.42298926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8031 8.7230 -12.8418 19.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6898 -37.1405 -286.1252 143.6463 -9.7222 -115.5171

JOB |

Energies

Energy Value Units
SCF Done: -2026.42298926 Eh
Zero-point correction 0.632128 Eh
Thermal correction to Energy 0.669340 Eh
Thermal correction to Enthalpy 0.670285 Eh
Thermal correction to Gibbs Free Energy 0.565796 Eh
Sum of electronic and zero-point Energies -2025.790862 Eh
Sum of electronic and thermal Energies -2025.753649 Eh
Sum of electronic and thermal Enthalpies -2025.752705 Eh
Sum of electronic and thermal Free Energies -2025.857193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8031 8.7230 -12.8418 19.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6898 -37.1406 -286.1252 143.6462 -9.7223 -115.5172

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