GENERAL INFO

Title: /Mechanisms/OEp_Insertion/Bimetallic/Scan_Insertion2/Zoom/Guess Guess
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8160
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 61 H 72 Al 2 N 2 O 12
Calculation type: Single point Structure
Method(s): wb97xd nosymm - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -3864.40416884 Eh
Zero-point correction 1.251643 Eh
Thermal correction to Energy 1.326125 Eh
Thermal correction to Enthalpy 1.327070 Eh
Thermal correction to Gibbs Free Energy 1.143561 Eh
Sum of electronic and zero-point Energies -3863.152526 Eh
Sum of electronic and thermal Energies -3863.078043 Eh
Sum of electronic and thermal Enthalpies -3863.077099 Eh
Sum of electronic and thermal Free Energies -3863.260607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1735 8.5190 25.8686 28.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.5417 -260.2860 -112.9017 78.2804 110.3562 295.3358

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