GENERAL INFO

Title: /Mechanisms/Alternative_Mechanisms/Open_Ligand/Carbonate/Scan_FC_FAIL Scan_FC_FAIL
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8072
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: -2026.37282394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4196 5.0667 -10.0785 12.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9616 -96.1107 -330.4571 -54.4785 -52.9550 -107.0302

JOB |

Energies

Energy Value Units
SCF Done: -2026.37282394 Eh
Zero-point correction 0.629305 Eh
Thermal correction to Energy 0.668138 Eh
Thermal correction to Enthalpy 0.669083 Eh
Thermal correction to Gibbs Free Energy 0.557479 Eh
Sum of electronic and zero-point Energies -2025.743519 Eh
Sum of electronic and thermal Energies -2025.704685 Eh
Sum of electronic and thermal Enthalpies -2025.703741 Eh
Sum of electronic and thermal Free Energies -2025.815345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4196 5.0667 -10.0785 12.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9616 -96.1108 -330.4570 -54.4785 -52.9549 -107.0300

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