GENERAL INFO

Title: /Mechanisms/Alternative_Mechanisms/Open_Ligand/Carbonate/Scan_FC_FAIL/Zoom Zoom
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8073
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] (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: -2026.40185720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3482 8.7790 -2.3069 9.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.8507 -19.6430 -261.6182 -7.1827 -7.3274 -9.2615

JOB |

Energies

Energy Value Units
SCF Done: -2026.40185720 Eh
Zero-point correction 0.631438 Eh
Thermal correction to Energy 0.668784 Eh
Thermal correction to Enthalpy 0.669728 Eh
Thermal correction to Gibbs Free Energy 0.563449 Eh
Sum of electronic and zero-point Energies -2025.770419 Eh
Sum of electronic and thermal Energies -2025.733074 Eh
Sum of electronic and thermal Enthalpies -2025.732129 Eh
Sum of electronic and thermal Free Energies -2025.838408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3482 8.7790 -2.3069 9.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.8507 -19.6428 -261.6182 -7.1827 -7.3274 -9.2615

Report data Creative Commons License
This HTML file Creative Commons License