GENERAL INFO

Title: /Extra_Calculations/Epoxide_Isomerization Epoxide_Isomerization
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8263
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: -2026.86751737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7500 -14.3181 -12.0648 20.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6034 -519.8389 -294.2473 53.9564 1.4183 -159.9568

JOB |

Energies

Energy Value Units
SCF Done: -2026.86751737 Eh
Zero-point correction 0.625044 Eh
Thermal correction to Energy 0.663509 Eh
Thermal correction to Enthalpy 0.664453 Eh
Thermal correction to Gibbs Free Energy 0.556158 Eh
Sum of electronic and zero-point Energies -2026.242474 Eh
Sum of electronic and thermal Energies -2026.204008 Eh
Sum of electronic and thermal Enthalpies -2026.203064 Eh
Sum of electronic and thermal Free Energies -2026.311359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7500 -14.3181 -12.0648 20.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6034 -519.8390 -294.2473 53.9565 1.4184 -159.9567

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