GENERAL INFO

Title: /Extra_Calculations/CyclohexeneOx_Tests/Frozen_FromTS Frozen_FromTS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8251
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 34 H 42 Al 1 N 1 O 8
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: -2220.02696966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9899 -8.5206 6.7196 14.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1678 -420.5857 -199.7141 58.2680 64.4260 -2.2329

JOB |

Energies

Energy Value Units
SCF Done: -2220.02696966 Eh
Zero-point correction 0.712992 Eh
Thermal correction to Energy 0.755916 Eh
Thermal correction to Enthalpy 0.756861 Eh
Thermal correction to Gibbs Free Energy 0.638444 Eh
Sum of electronic and zero-point Energies -2219.313978 Eh
Sum of electronic and thermal Energies -2219.271053 Eh
Sum of electronic and thermal Enthalpies -2219.270109 Eh
Sum of electronic and thermal Free Energies -2219.388526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9899 -8.5206 6.7196 14.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1677 -420.5856 -199.7141 58.2681 64.4260 -2.2328

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