GENERAL INFO

Title: /Extra_Calculations/IC_Isomerization IC_Isomerization
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8217
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] (optimized)

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: -1838.32770800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8299 1.2942 -1.4946 2.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0162 -188.3259 -217.9618 16.2087 10.7541 -21.4916

JOB |

Energies

Energy Value Units
SCF Done: -1838.32770800 Eh
Zero-point correction 0.610247 Eh
Thermal correction to Energy 0.646804 Eh
Thermal correction to Enthalpy 0.647748 Eh
Thermal correction to Gibbs Free Energy 0.542236 Eh
Sum of electronic and zero-point Energies -1837.717461 Eh
Sum of electronic and thermal Energies -1837.680904 Eh
Sum of electronic and thermal Enthalpies -1837.679960 Eh
Sum of electronic and thermal Free Energies -1837.785472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8299 1.2942 -1.4945 2.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0161 -188.3260 -217.9618 16.2088 10.7541 -21.4915

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