GENERAL INFO

Title: /Extra_Calculations/Epoxide_Isomerization/FAIL FAIL
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8270
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 31 H 36 Al 1 N 1 O 7
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -2026.90513650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7657 -6.8268 -11.3491 13.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.7043 -366.0328 -285.6503 -44.4849 -16.6010 -151.6078

JOB |

Energies

Energy Value Units
SCF Done: -2026.90513650 Eh
Zero-point correction 0.626123 Eh
Thermal correction to Energy 0.664661 Eh
Thermal correction to Enthalpy 0.665605 Eh
Thermal correction to Gibbs Free Energy 0.556268 Eh
Sum of electronic and zero-point Energies -2026.279013 Eh
Sum of electronic and thermal Energies -2026.240476 Eh
Sum of electronic and thermal Enthalpies -2026.239532 Eh
Sum of electronic and thermal Free Energies -2026.348869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7657 -6.8268 -11.3491 13.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.7044 -366.0329 -285.6503 -44.4850 -16.6010 -151.6078

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