GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_SN1/Retention/Carb_H2O Carb_H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7880
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 31 H 38 Al 1 N 1 O 8
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: -2103.35731139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4771 -3.9125 -2.0129 6.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.2561 -301.9974 -233.4295 -73.6410 4.1505 -62.9143

JOB |

Energies

Energy Value Units
SCF Done: -2103.35731139 Eh
Zero-point correction 0.652119 Eh
Thermal correction to Energy 0.692908 Eh
Thermal correction to Enthalpy 0.693853 Eh
Thermal correction to Gibbs Free Energy 0.579048 Eh
Sum of electronic and zero-point Energies -2102.705192 Eh
Sum of electronic and thermal Energies -2102.664403 Eh
Sum of electronic and thermal Enthalpies -2102.663459 Eh
Sum of electronic and thermal Free Energies -2102.778263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4772 -3.9125 -2.0129 6.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.2562 -301.9974 -233.4295 -73.6412 4.1504 -62.9143

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