GENERAL INFO

Title: /Extra_Calculations/Ligand_BasicityAnalysis/TS_H TS_H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8282
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 27 H 32 Al 1 N 1 O 4
Calculation type: Geometry optimization TS
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: -1646.40395890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8480 -4.4945 -3.6699 6.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.3399 -186.4173 -200.5297 19.8981 6.5151 -14.4523

JOB |

Energies

Energy Value Units
SCF Done: -1646.40395890 Eh
Zero-point correction 0.538442 Eh
Thermal correction to Energy 0.569802 Eh
Thermal correction to Enthalpy 0.570747 Eh
Thermal correction to Gibbs Free Energy 0.478959 Eh
Sum of electronic and zero-point Energies -1645.865517 Eh
Sum of electronic and thermal Energies -1645.834156 Eh
Sum of electronic and thermal Enthalpies -1645.833212 Eh
Sum of electronic and thermal Free Energies -1645.925000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8480 -4.4945 -3.6699 6.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.3400 -186.4173 -200.5296 19.8980 6.5151 -14.4523

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