GENERAL INFO

Title: /Extra_Calculations/Epoxide_Isomerization/Alk_Isom/Zoom/Zoom/TS_Frozen_FAIL TS_Frozen_FAIL
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8267
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: -1837.79189054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8689 5.5464 -0.4405 6.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.1615 -78.7441 -207.9440 -27.8412 -1.5750 -2.4965

JOB |

Energies

Energy Value Units
SCF Done: -1837.79189054 Eh
Zero-point correction 0.613663 Eh
Thermal correction to Energy 0.647451 Eh
Thermal correction to Enthalpy 0.648395 Eh
Thermal correction to Gibbs Free Energy 0.550275 Eh
Sum of electronic and zero-point Energies -1837.178228 Eh
Sum of electronic and thermal Energies -1837.144440 Eh
Sum of electronic and thermal Enthalpies -1837.143496 Eh
Sum of electronic and thermal Free Energies -1837.241615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8689 5.5464 -0.4405 6.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.1615 -78.7442 -207.9440 -27.8412 -1.5750 -2.4965

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