GENERAL INFO

Title: /Extra_Calculations/Epoxide_Isomerization/Alk_Isom/Zoom/Zoom/TS_Frozen_FAIL/Frozen2_FAIL
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8268
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: -1837.91468461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5093 1.2519 -0.0147 3.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5145 -183.6939 -205.9535 30.7402 27.4097 -12.4394

JOB |

Energies

Energy Value Units
SCF Done: -1837.91468461 Eh
Zero-point correction 0.615069 Eh
Thermal correction to Energy 0.651163 Eh
Thermal correction to Enthalpy 0.652108 Eh
Thermal correction to Gibbs Free Energy 0.549782 Eh
Sum of electronic and zero-point Energies -1837.299616 Eh
Sum of electronic and thermal Energies -1837.263521 Eh
Sum of electronic and thermal Enthalpies -1837.262577 Eh
Sum of electronic and thermal Free Energies -1837.364903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5093 1.2519 -0.0147 3.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5146 -183.6940 -205.9536 30.7401 27.4096 -12.4394

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