GENERAL INFO

Title: /Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC/TS_Eq TS_Eq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8392
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 32 H 36 Al 1 N 1 O 9
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: -2215.44043036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1697 11.5281 6.3398 14.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.9671 -113.7365 -253.3573 -50.4094 18.4848 34.3077

JOB |

Energies

Energy Value Units
SCF Done: -2215.44043036 Eh
Zero-point correction 0.641667 Eh
Thermal correction to Energy 0.682155 Eh
Thermal correction to Enthalpy 0.683099 Eh
Thermal correction to Gibbs Free Energy 0.568987 Eh
Sum of electronic and zero-point Energies -2214.798763 Eh
Sum of electronic and thermal Energies -2214.758275 Eh
Sum of electronic and thermal Enthalpies -2214.757331 Eh
Sum of electronic and thermal Free Energies -2214.871443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1697 11.5281 6.3398 14.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.9671 -113.7364 -253.3573 -50.4094 18.4849 34.3076

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