GENERAL INFO

Title: /Extra_Calculations/M06_2X_Tests/TS_M062X TS_M062X
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8210
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 31 H 38 Al 1 N 1 O 8
Calculation type: Single point Structure
Method(s): RM062X
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: -2103.15659843 Eh
Zero-point correction 0.648569 Eh
Thermal correction to Energy 0.689297 Eh
Thermal correction to Enthalpy 0.690241 Eh
Thermal correction to Gibbs Free Energy 0.576913 Eh
Sum of electronic and zero-point Energies -2102.508030 Eh
Sum of electronic and thermal Energies -2102.467302 Eh
Sum of electronic and thermal Enthalpies -2102.466358 Eh
Sum of electronic and thermal Free Energies -2102.579685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2818 4.9391 -0.9375 9.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0260 -132.5069 -225.8868 83.6115 39.5069 -4.6994

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