GENERAL INFO

Title: /Mechanisms/Alternative_Mechanisms/Open_Ligand/Carbonate/Scan2 Scan2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8070
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 - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -2026.39032282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5841 6.4652 -1.8798 7.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.6935 -84.7753 -236.5092 -11.8012 -8.9112 -18.8584

JOB |

Energies

Energy Value Units
SCF Done: -2026.39032282 Eh
Zero-point correction 0.633154 Eh
Thermal correction to Energy 0.669568 Eh
Thermal correction to Enthalpy 0.670513 Eh
Thermal correction to Gibbs Free Energy 0.567490 Eh
Sum of electronic and zero-point Energies -2025.757169 Eh
Sum of electronic and thermal Energies -2025.720754 Eh
Sum of electronic and thermal Enthalpies -2025.719810 Eh
Sum of electronic and thermal Free Energies -2025.822833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5841 6.4652 -1.8798 7.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.6935 -84.7754 -236.5092 -11.8012 -8.9111 -18.8585

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