GENERAL INFO

Title: /Mechanisms/OH_Insertion/Bimetallic/TS_FC_2Al/1_Al/Post Post
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7838
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 58 H 66 Al 2 N 2 O 10
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: -3596.93734618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7398 11.2329 6.9456 16.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-378.8781 -200.6179 -447.3706 96.4835 4.1042 20.2143

JOB |

Energies

Energy Value Units
SCF Done: -3596.93734618 Eh
Zero-point correction 1.147279 Eh
Thermal correction to Energy 1.216415 Eh
Thermal correction to Enthalpy 1.217359 Eh
Thermal correction to Gibbs Free Energy 1.045673 Eh
Sum of electronic and zero-point Energies -3595.790067 Eh
Sum of electronic and thermal Energies -3595.720931 Eh
Sum of electronic and thermal Enthalpies -3595.719987 Eh
Sum of electronic and thermal Free Energies -3595.891673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7398 11.2329 6.9456 16.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-378.8780 -200.6180 -447.3706 96.4836 4.1041 20.2143

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