GENERAL INFO

Title: /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/BP86/IC IC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8321
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): RBP86
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: -1838.82338426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6332 -2.7179 -1.3392 3.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9009 -268.7088 -220.8394 1.6182 16.2346 -39.7697

JOB |

Energies

Energy Value Units
SCF Done: -1838.82338426 Eh
Zero-point correction 0.584126 Eh
Thermal correction to Energy 0.622643 Eh
Thermal correction to Enthalpy 0.623587 Eh
Thermal correction to Gibbs Free Energy 0.512645 Eh
Sum of electronic and zero-point Energies -1838.239259 Eh
Sum of electronic and thermal Energies -1838.200741 Eh
Sum of electronic and thermal Enthalpies -1838.199797 Eh
Sum of electronic and thermal Free Energies -1838.310739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6332 -2.7178 -1.3393 3.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9009 -268.7083 -220.8394 1.6183 16.2344 -39.7701

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