GENERAL INFO

Title: /Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/TS_Insertion TS_Insertion
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8399
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: -2215.49396577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8064 -2.3390 11.6945 15.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.0992 -290.9806 -328.7472 -94.4029 39.6110 135.9714

JOB |

Energies

Energy Value Units
SCF Done: -2215.49396577 Eh
Zero-point correction 0.640452 Eh
Thermal correction to Energy 0.681734 Eh
Thermal correction to Enthalpy 0.682678 Eh
Thermal correction to Gibbs Free Energy 0.565374 Eh
Sum of electronic and zero-point Energies -2214.853514 Eh
Sum of electronic and thermal Energies -2214.812232 Eh
Sum of electronic and thermal Enthalpies -2214.811288 Eh
Sum of electronic and thermal Free Energies -2214.928592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8064 -2.3390 11.6945 15.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.0994 -290.9803 -328.7474 -94.4029 39.6111 135.9717

Report data Creative Commons License
This HTML file Creative Commons License