GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Water_SN2/CC CC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7943
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: -2103.38376203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8685 2.6800 -4.9289 5.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.0423 -171.1963 -252.4492 10.3435 -0.6046 -59.5774

JOB |

Energies

Energy Value Units
SCF Done: -2103.38376203 Eh
Zero-point correction 0.654411 Eh
Thermal correction to Energy 0.695118 Eh
Thermal correction to Enthalpy 0.696062 Eh
Thermal correction to Gibbs Free Energy 0.582854 Eh
Sum of electronic and zero-point Energies -2102.729351 Eh
Sum of electronic and thermal Energies -2102.688644 Eh
Sum of electronic and thermal Enthalpies -2102.687700 Eh
Sum of electronic and thermal Free Energies -2102.800908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8685 2.6800 -4.9289 5.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.0423 -171.1962 -252.4491 10.3434 -0.6047 -59.5774

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