GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/TS_H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7892
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): RB97D3 - Grimme-D3(BJ)
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: -2026.36444231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0124 2.6850 11.0392 12.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.4180 -176.1429 -316.4538 -31.8388 22.2661 102.4940

JOB |

Energies

Energy Value Units
SCF Done: -2026.36444231 Eh
Zero-point correction 0.603962 Eh
Thermal correction to Energy 0.642504 Eh
Thermal correction to Enthalpy 0.643448 Eh
Thermal correction to Gibbs Free Energy 0.532385 Eh
Sum of electronic and zero-point Energies -2025.760480 Eh
Sum of electronic and thermal Energies -2025.721939 Eh
Sum of electronic and thermal Enthalpies -2025.720995 Eh
Sum of electronic and thermal Free Energies -2025.832057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0123 2.6850 11.0392 12.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.4179 -176.1430 -316.4539 -31.8386 22.2661 102.4939

Report data Creative Commons License
This HTML file Creative Commons License