GENERAL INFO

Title: /Extra_Calculations/Ligand_BasicityAnalysis/Guess_TS_H/Guess Guess
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8284
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 27 H 32 Al 1 N 1 O 4
Calculation type: Single point Structure
Method(s): RwB97XD - 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: -1646.04678015 Eh
Zero-point correction 0.543215 Eh
Thermal correction to Energy 0.574316 Eh
Thermal correction to Enthalpy 0.575260 Eh
Thermal correction to Gibbs Free Energy 0.484277 Eh
Sum of electronic and zero-point Energies -1645.503565 Eh
Sum of electronic and thermal Energies -1645.472464 Eh
Sum of electronic and thermal Enthalpies -1645.471520 Eh
Sum of electronic and thermal Free Energies -1645.562504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0163 -4.5872 -3.6603 7.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6497 -184.6809 -197.1363 21.2571 7.3276 -14.4881

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