GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_NoWater/FC FC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7920
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 Minimum
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: -2026.91683779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2678 -1.6840 13.0333 13.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.6050 -258.2261 -325.3151 -52.4588 11.6541 134.6832

JOB |

Energies

Energy Value Units
SCF Done: -2026.91683779 Eh
Zero-point correction 0.627830 Eh
Thermal correction to Energy 0.666199 Eh
Thermal correction to Enthalpy 0.667143 Eh
Thermal correction to Gibbs Free Energy 0.557225 Eh
Sum of electronic and zero-point Energies -2026.289008 Eh
Sum of electronic and thermal Energies -2026.250639 Eh
Sum of electronic and thermal Enthalpies -2026.249695 Eh
Sum of electronic and thermal Free Energies -2026.359613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2678 -1.6840 13.0333 13.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.6049 -258.2263 -325.3151 -52.4587 11.6540 134.6831

Report data Creative Commons License
This HTML file Creative Commons License