GENERAL INFO

Title: /Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_CC TS_CC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8074
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 TS
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

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: -2026.82696909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5066 1.1058 -2.4414 3.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.2582 -208.2783 -242.1300 -13.8440 -5.0617 -49.9157

JOB |

Energies

Energy Value Units
SCF Done: -2026.82696909 Eh
Zero-point correction 0.625012 Eh
Thermal correction to Energy 0.662829 Eh
Thermal correction to Enthalpy 0.663773 Eh
Thermal correction to Gibbs Free Energy 0.556687 Eh
Sum of electronic and zero-point Energies -2026.201957 Eh
Sum of electronic and thermal Energies -2026.164140 Eh
Sum of electronic and thermal Enthalpies -2026.163196 Eh
Sum of electronic and thermal Free Energies -2026.270282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5066 1.1058 -2.4414 3.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.2582 -208.2784 -242.1300 -13.8441 -5.0618 -49.9158

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