GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Gly_coCat/Carbonate/Guess2 Guess2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7877
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: -2026.45133289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5520 6.6283 3.5705 7.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9418 -70.3328 -196.8831 11.2125 32.9539 44.7716

JOB |

Energies

Energy Value Units
SCF Done: -2026.45133289 Eh
Zero-point correction 0.632199 Eh
Thermal correction to Energy 0.670227 Eh
Thermal correction to Enthalpy 0.671171 Eh
Thermal correction to Gibbs Free Energy 0.563803 Eh
Sum of electronic and zero-point Energies -2025.819134 Eh
Sum of electronic and thermal Energies -2025.781106 Eh
Sum of electronic and thermal Enthalpies -2025.780162 Eh
Sum of electronic and thermal Free Energies -2025.887529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5520 6.6283 3.5705 7.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9418 -70.3327 -196.8831 11.2125 32.9538 44.7715

Report data Creative Commons License
This HTML file Creative Commons License