GENERAL INFO

Title: /Extra_Calculations/IC_Isomerization/Alkoxide Alkoxide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8223
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 30 H 36 Al 1 N 1 O 5
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

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: -1838.22053409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2684 -8.4107 -20.3449 24.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.2331 -378.6980 -331.2785 -130.9542 -78.0221 -257.7457

JOB |

Energies

Energy Value Units
SCF Done: -1838.22053409 Eh
Zero-point correction 0.608180 Eh
Thermal correction to Energy 0.644693 Eh
Thermal correction to Enthalpy 0.645637 Eh
Thermal correction to Gibbs Free Energy 0.540066 Eh
Sum of electronic and zero-point Energies -1837.612354 Eh
Sum of electronic and thermal Energies -1837.575841 Eh
Sum of electronic and thermal Enthalpies -1837.574897 Eh
Sum of electronic and thermal Free Energies -1837.680468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2684 -8.4107 -20.3449 24.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.2331 -378.6980 -331.2785 -130.9542 -78.0221 -257.7457

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