GENERAL INFO

Title: /Extra_Calculations/M06_2X_Tests/Al Al
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8209
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 27 H 30 Al 1 N 1 O 3
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: -1569.85395513 Eh
Zero-point correction 0.516206 Eh
Thermal correction to Energy 0.545922 Eh
Thermal correction to Enthalpy 0.546866 Eh
Thermal correction to Gibbs Free Energy 0.458205 Eh
Sum of electronic and zero-point Energies -1569.337749 Eh
Sum of electronic and thermal Energies -1569.308033 Eh
Sum of electronic and thermal Enthalpies -1569.307089 Eh
Sum of electronic and thermal Free Energies -1569.395750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1455 -6.1688 0.1463 6.5329

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3925 -183.9454 -195.8784 21.6593 -7.6712 -12.6499

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